Category: imidazoles-derivatives

Automatic data analysis workflow for ultra-high performance liquid chromatography-high resolution mass spectrometry-based metabolomics was written by Yu, Yong-Jie;Zheng, Qing-Xia;Zhang, Yue-Ming;Zhang, Qian;Zhang, Yu-Ying;Liu, Ping-Ping;Lu, Peng;Fan, Mei-Juan;Chen, Qian-Si;Bai, Chang-Cai;Fu, Hai-Yan;She, Yuanbin. And the article was included in Journal of Chromatography A in 2019.Application of 145040-37-5 This article mentions the following:

Data anal. for ultra-performance liquid chromatog. high-resolution mass spectrometry-based metabolomics is a challenging task. The present work provides an automatic data anal. workflow (AntDAS2) by developing three novel algorithms, as follows: (i) a d.-based ion clustering algorithm is designed for extracted-ion chromatogram extraction from high-resolution mass spectrometry; (ii) a new maximal value-based peak detection method is proposed with the aid of automatic baseline correction and instrumental noise estimation; and (iii) the strategy that clusters high-resolution m/z peaks to simultaneously align multiple components by a modified dynamic programing is designed to efficiently correct time-shift problem across samples. Standard compounds and complex datasets are used to study the performance of AntDAS2. AntDAS2 is better than several state-of-the-art methods, namely, XCMS Online, Mzmine2, and MS-DIAL, to identify underlying components and improve pattern recognition capability. Meanwhile, AntDAS2 is more efficient than XCMS Online and Mzmine2. A MATLAB GUI of AntDAS2 is designed for convenient anal. and is available at the following webpage: http://software.tobaccodb.org/software/antdas2. In the experiment, the researchers used many compounds, for example, 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5Application of 145040-37-5).

1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. Imidazole is incorporated into many important biological compounds. The most pervasive is the amino acid histidine, which has an imidazole side-chain. Histidine is present in many proteins and enzymes, e.g. by binding metal cofactors, as seen in hemoglobin.Application of 145040-37-5

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Binary mixtures of homologous room-temperature ionic liquids: Temperature and composition evolution of the nanoscale structure was written by Pontoni, Diego;DiMichiel, Marco;Deutsch, Moshe. And the article was included in Journal of Molecular Liquids in 2021.Safety of 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide This article mentions the following:

Using X-ray scattering from binary mixtures of [C_nmim][NTf₂] room temperature ionic liquids (RTILs) with n = 8,12 we study their nanoscale layering and its evolution with temperature T and mole fraction x of [C₈mim][NTf₂]. The layers’ lateral structure, dominated by the common headgroups’ Coulomb interaction in the layer’s polar slab, and by the chain-chain van der Waals interaction in the apolar slab, hardly changes. However, the longitudinal layer spacing, dI, decreases with x, exhibiting domination by [C₁₂mim][NTf₂] at least up to x â‰?0.5. The layering order’s range decreases uniformly with x. dI is found to deviate pos. from an ideal mixture spacing by up to â‰?%. The lateral spacings’ deviations are 10-fold smaller, implying the nanoscale excess volume to be also â‰?%, 100-fold larger than those obtained from macroscopic molar d. measurements. This gap is probably bridged at the larger length scales of these RTILs’ hierarchical order. Increasing T decreases the d_I deviations, but only marginally. The pos., and T-decreasing, d_I deviations from ideality contrast strongly with the neg., 100-fold smaller, and T-increasing, deviations found for liquid normal-alkane mixtures of the same lengths, but fully agree with the pos. similar-percent deviations obtained from the modified Vegard’s law for soft-solid rotator phases of binary mixtures of alkanes and of alcs. These results attest against a liquid-like chain packing in the apolar slab of the RTILs, but strongly support an interdigitated, roughly layer normal, chain packing. In the experiment, the researchers used many compounds, for example, 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5Safety of 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide).

3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5) belongs to imidazole derivatives. Imidazole is the basic core of some natural products such as histidine, purine, histamine and DNA based structures, etc. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole is incorporated into many important biological compounds. The most pervasive is the amino acid histidine, which has an imidazole side-chain. Histidine is present in many proteins and enzymes, e.g. by binding metal cofactors, as seen in hemoglobin.Safety of 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Iron-catalysed alkene and heteroarene H/D exchange by reversible protonation of iron-hydride intermediates was written by Britton, Luke;Docherty, Jamie H.;Sklyaruk, Jan;Cooney, Jessica;Nichol, Gary S.;Dominey, Andrew P.;Thomas, Stephen P.. And the article was included in Chemical Science in 2022.Quality Control of 1-Methylbenzimidazole This article mentions the following:

The iron-catalyzed C(sp²)-H bond hydrogen/deuterium exchange reaction using CD₃OD is reported for both heterocycles (furan, Imidazole, Benzofuran, etc.) and, for the first time, alkenes (4-tert-Butylstyrene, Undecene, Sclareol, etc.). Isolation and characterization, including by single-crystal X-ray diffraction, of the key iron-aryl and iron-alkenyl C-H metalation intermediates provided evidence for a reversible protonation of the active iron hydride catalyst. Good chemoselectivity was observed for both substrate classes. The developed procedure is orthogonal to previous iron-catalyzed H/D exchange methods which used C₆D₆, D₂, or D₂O as the deuterium source, and uses only bench-stable reagents, including the iron(II) pre-catalyst. Further, a new mechanism of iron-hydride formation is reported in which β-hydride elimination from an alc. generates the iron hydride. The ability to produce, isolate and characterize the organometallic products arising from C-H activation presents a basis for future discovery and development. In the experiment, the researchers used many compounds, for example, 1-Methylbenzimidazole (cas: 1632-83-3Quality Control of 1-Methylbenzimidazole).

1-Methylbenzimidazole (cas: 1632-83-3) belongs to imidazole derivatives. Imidazole derivatives generally have good solubility in protic solvents. Simple imidazole derivatives, such as 1H-imidazole, 2-methyl-1H-imidazole, and 1,2-dimethylimidazole, have very high solubility in water. The pharmacophore of imidazole exists in bioactive compounds including amino acids, plant growth regulators and therapeutic agents.n increase of the alkyl chain length of the alcohols. Quality Control of 1-Methylbenzimidazole

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Ion-pair solid-phase extraction of trace amounts of ionic liquid cations in fresh and seawater samples was written by Stepnowski, Piotr;Nichthauser, Joanna. And the article was included in Analytical Sciences in 2008.HPLC of Formula: 79917-89-8 This article mentions the following:

The usefulness of ion-pair reagents in selective solid reversed-phase extraction of one N-butyl-4-methylpyridinium and 4 short-chain alkylimidazolium ionic liquid cations from aqueous media was studied using various concentrations of alkylsulfonates with different alkyl chain lengths. Final recoveries of the 2 cations with the shortest alkyl residues were poorer than those of the other, more hydrophobic compounds The recovery values were little affected by the different concentrations of the reagents. In nearly all cases, the best recoveries were obtained with the 1-heptanesulfonate reagent. The anal. performance parameters included excellent linearity over 4 orders of magnitude, with limits of detection 0.01-0.06 ppm, and very good precision and accuracy. The method was used to extract ionic liquids from spiked seawater and freshwater samples. Recoveries and limits of detection were quite similar to those obtained with preconcd. standard solutions In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8HPLC of Formula: 79917-89-8).

1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) belongs to imidazole derivatives. Imidazole is the basic core of some natural products such as histidine, purine, histamine and DNA based structures, etc. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole derivatives have antibacterial, antifungal and anticancer functionality. It interacts with DNA and also binds to protein and stops cell division.HPLC of Formula: 79917-89-8

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data was written by Verevkin, Sergey P.;Zaitsau, Dzmitry H.;Emelyanenko, Vladimir N.;Yermalayeu, Andrei V.;Schick, Christoph;Liu, Hongjun;Maginn, Edward J.;Bulut, Safak;Krossing, Ingo;Kalb, Roland. And the article was included in Journal of Physical Chemistry B in 2013.Category: imidazoles-derivatives This article mentions the following:

Vaporization enthalpy of an ionic liquid (IL) is a key phys. property for applications of ILs as thermofluids and also is useful in developing liquid state theories and validating intermol. potential functions used in mol. modeling of these liquids Compilation of the data for a homologous series of 1-alkyl-3-methylimidazolium bis(trifluoromethane-sulfonyl)imide ([C_nmim][NTf₂]) ILs has revealed an embarrassing disarray of literature results. New exptl. data, based on the concurring results from quartz crystal microbalance, thermogravimetric analyses, and mol. dynamics simulation have revealed a clear linear dependence of IL vaporization enthalpies on the chain length of the alkyl group on the cation. Ambiguity of the procedure for extrapolation of vaporization enthalpies to the reference temperature 298 K was found to be a major source of the discrepancies among previous data sets. Two simple methods for temperature adjustment of vaporization enthalpies have been suggested. Resulting vaporization enthalpies obey group additivity, although the values of the additivity parameters for ILs are different from those for mol. compounds In the experiment, the researchers used many compounds, for example, 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5Category: imidazoles-derivatives).

3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. Imidazole derivatives have antibacterial, antifungal and anticancer functionality. It interacts with DNA and also binds to protein and stops cell division.Category: imidazoles-derivatives

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Self-Induced Nucleation During the Antisolvent Crystallization Process of Candesartan Cilexetil was written by Gao, Zhenguo;Wu, Yang;Wu, Yuanyi;Gong, Junbo;Bao, Ying;Wang, Jingkang;Rohani, Sohrab. And the article was included in Crystal Growth & Design in 2018.Application In Synthesis of 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate This article mentions the following:

We report that the induction time goes through a maximum with increasing the agitation rate, while the majority of studies in the literature have noted a monotonic decrease in the nucleation rate with increasing the agitation rate. Candesartan cilexetil was studied as the model compound during an antisolvent crystallization process. A self-induced nucleation mechanism was proposed based on process tracking anal. by using the focused beam reflectance measurement, in situ Raman spectroscopy, and an off-line differential scanning calorimetry (DSC) instrument. The prenucleation clusters generated by the instantaneous change of local supersaturation during the addition of antisolvent were separated and characterized by powder X-ray diffraction and hot-stage microscopy. Results indicate the prenucleation clusters are an amorphous phase with a lower m.p. compared with the crystalline state. The prenucleation clusters acted as a nucleation inducer at low agitation level to promote the nucleation. On the contrary, the prenucleation clusters dissolved entirely at the high stirring rate before crystal nucleation occurred, which resulted in a maximum in the induction time with the change of stirring speed. In-situ Raman and DSC results combined with the single crystal structure information on acetone solvate show the evolution from prenucleation clusters to solvate crystals. This study helps to understand the nucleation mechanism during the antisolvent crystallization process, especially for the process scale-up with the observed inconsistencies in the nucleation rate with mixing rate. In the experiment, the researchers used many compounds, for example, 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5Application In Synthesis of 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate).

1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5) belongs to imidazole derivatives. Imidazole is the basic core of some natural products such as histidine, purine, histamine and DNA based structures, etc. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Many drugs contain an imidazole ring, such as certain antifungal drugs, the nitroimidazole series of antibiotics, and the sedative midazolam.Application In Synthesis of 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

A New Model for Prediction of One Electron Reduction Potential of Nitroaryl Compounds was written by Fareghi-Alamdari, Reza;Zandi, Farzad;Keshavarz, Mohammad Hossein. And the article was included in Zeitschrift fuer Anorganische und Allgemeine Chemie in 2015.COA of Formula: C5H5N3O4 This article mentions the following:

This paper introduces a simple model for prediction of one electron reduction potential [E(RNO₂/R^•NO₂^–)] of various nitroaryl compounds The new method uses energy difference between HOMO (HOMO) and LUMO (LUMO) in gas phase at the B3LYP/6-311++G** level (ΔE_HOMO-LUMO) and some structural parameters. It was used for 35 nitroaryl compounds including nitrobenzenes, nitrofurans, 2-nitroimidazoles, 4-nitroimidazoles, 5-ninuintidazoles, nitroazaindoles, nitroacridines, and miscellaneous nitroaryl compounds The root mean square (rms) percent deviation and the average absolute error of predictions of E(RNO₂/R^•NO₂^–) relative to experiment were decreased from 12.4 % and 0.42 V to 3.5 % and 0.11 V, resp., upon consideration of several structural parameters. Increment of the value of ΔE_HOMO-LUMO and inclusion of specific polar groups can increase thermodn. stability of these compounds In the experiment, the researchers used many compounds, for example, 2-(2-Nitro-1H-imidazol-1-yl)acetic acid (cas: 22813-32-7COA of Formula: C5H5N3O4).

2-(2-Nitro-1H-imidazol-1-yl)acetic acid (cas: 22813-32-7) belongs to imidazole derivatives. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole has become an important synthon in the development of new drugs. Imidazole is incorporated into many important biological compounds. The most pervasive is the amino acid histidine, which has an imidazole side-chain. Histidine is present in many proteins and enzymes, e.g. by binding metal cofactors, as seen in hemoglobin.COA of Formula: C5H5N3O4

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Ligand-Promoted Rh^I-Catalyzed C2-Selective C-H Alkenylation and Polyenylation of Imidazoles with Alkenyl Carboxylic Acids was written by Zhao, Haoqiang;Luo, Zhenli;Yang, Ji;Li, Bohan;Han, Jiahong;Xu, Lijin;Lai, Wenzhen;Walsh, Patrick J.. And the article was included in Chemistry – A European Journal in 2022.Product Details of 83741-35-9 This article mentions the following:

The first RhI-catalyzed, directed decarbonylative C2-H alkenylation of imidazoles with readily available alkenyl carboxylic acids is reported. The reaction proceeds in a highly regio- and stereoselective manner, providing efficient access to C2-alkenylated imidazoles that are generally inaccessible by known C-H alkenylation methods. This transformation accommodates a wide range of alkenyl carboxylic acids, including challenging conjugated polyene carboxylic acids, and diversely decorated imidazoles with high functional group compatibility. The presence of a removable pyrimidine directing group and the use of a bidentate phosphine ligand are pivotal to the success of the catalytic reaction. This process is also suitable for benzimidazoles. Importantly, the scalability and diversification of the products highlight the potential of this protocol in practical applications. Detailed exptl. and computational studies provide important insights into the underlying reaction mechanism. In the experiment, the researchers used many compounds, for example, 4-Bromo-1H-benzoimidazole (cas: 83741-35-9Product Details of 83741-35-9).

4-Bromo-1H-benzoimidazole (cas: 83741-35-9) belongs to imidazole derivatives. Imidazole is a heterocyclic compound with a five-membered planar ring. It is amphoteric and highly polar. The pharmacophore of imidazole exists in bioactive compounds including amino acids, plant growth regulators and therapeutic agents.n increase of the alkyl chain length of the alcohols. Product Details of 83741-35-9

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

New ionic organic compounds containing a linear tris(imidazolium) core and their thermotropic liquid crystal behavior was written by Schenkel, Magdalene R.;Shao, Renfan;Robertson, Lily A.;Wiesenauer, Brian R.;Clark, Noel A.;Gin, Douglas L.. And the article was included in Liquid Crystals in 2013.Computed Properties of C11H20N2 This article mentions the following:

Imidazolium-containing thermotropic ionic liquid crystals (TILCs) are of interest because of their structural similarity to imidazolium-based ionic liquids (ILs), allowing them to exhibit some IL-like properties in addition to the LC order. More imidazolium units are important for increasing the IL character; however, the effect of multiple imidazolium units on LC behavior is not well known. Most reported imidazolium TILCs contain one imidazolium unit; only a handful containing multiple imidazolium units is known. The only examples of TILCs with multiple imidazolium units sequentially linked with a flexible spacer are based on an alkyl- or oligo(ethylene oxide)-bridged bis(imidazolium) core with an n-alkyl tail at each end. Herein, a series of ten new sym. compounds containing three hexyl-bridged imidazolium bromide units as the core and two terminal alkyl chains was synthesized and analyzed. Thermotropic LC phases were generally not observed for homologs with even-numbered tails less than 16 carbons. However, after initial annealing, the homologs containing 16-carbon, 18-carbon and 20-carbon tails, all form a smectic A phase in the 25-137° range, with the latter two also forming a higher-order smectic phase. This indicates that with sufficiently long alkyl tails to counterbalance the poly(ion) core, these tris(imidazolium) salts can exhibit thermotropic mesomorphism. The title compounds thus formed included a tris[imidazolium] tribromide compound (I) [1,3-bis[6-(1-alkyl-1H-imidazolium-3-yl)hexyl]imidazolium tribromide] and related substances. The synthesis of the target compounds was achieved by a reaction of 1,3-bis(6-bromohexyl)-1H-imidazolium bromide with alkyl bromides. In the experiment, the researchers used many compounds, for example, 1-Octyl-1H-imidazole (cas: 21252-69-7Computed Properties of C11H20N2).

1-Octyl-1H-imidazole (cas: 21252-69-7) belongs to imidazole derivatives. Imidazole derivatives generally have good solubility in protic solvents. Simple imidazole derivatives, such as 1H-imidazole, 2-methyl-1H-imidazole, and 1,2-dimethylimidazole, have very high solubility in water. This ring system is present in important biological building blocks, such as histidine and the related hormone histamine.Computed Properties of C11H20N2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Responsive Ionogel Surface with Renewable Antibiofouling Properties was written by Ye, Lijun;Chen, Fei;Liu, Jie;Gao, Aiting;Kircher, Gunnar;Liu, Wendong;Kappl, Michael;Wegner, Seraphine;Butt, Hans-Juergen;Steffen, Werner. And the article was included in Macromolecular Rapid Communications in 2019.Safety of 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide This article mentions the following:

The synthesis of ionogels with a responsive, self-replenishing surface for combating biofouling is described. Ionogels are prepared by infiltrating poly(vinylidene fluoride-co-hexafluoropropylene) with binary mixtures of ionic liquids (IL): 1-octadecyl-3-methylimidazolium bis(trifluoromethyl sulfonyl)imide ([C₁₈C₁i.m.][NTf₂], m.p. T_m = 55 °C) and 1-hexyl-3-methylimidazolium bis(trifluoromethyl sulfonyl)imide ([C₆C₁i.m.][NTf₂], T_m = -9 °C). The IL mixtures release spontaneously from the gel matrix and eventually crystallize on the surface. This leads to self-replenishment of the surface of ionogels even after mech. damage. The incorporation of [C₆C₁i.m.][NTf₂] provides the antimicrobial efficacy of ionogels while the crystals of [C₁₈C₁i.m.][NTf₂] serve as a skeleton maintaining [C₆C₁i.m.][NTf₂] on the surface. By heating, the ionogel surface transforms from solid to liquid-infused state-the removal of biofilms/bacteria developed under a long time of colonization is facilitated. The antimicrobial efficacy is maintained even after several cycles of biofilm formation and detachment. This work provides an opportunity to apply ionogels as functional coatings with renewable antibiofouling properties. In the experiment, the researchers used many compounds, for example, 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5Safety of 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide).

3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. Many drugs contain an imidazole ring, such as certain antifungal drugs, the nitroimidazole series of antibiotics, and the sedative midazolam.Safety of 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem