Month: February 2023

Use of ab Initio Calculations toward the Rational Design of Room Temperature Ionic Liquids was written by Turner, Elizabeth A.;Pye, Cory C.;Singer, Robert D.. And the article was included in Journal of Physical Chemistry A in 2003.Category: imidazoles-derivatives This article mentions the following:

Ionic liquids are gaining substantial interest as alternative reaction media. Despite the overwhelming amount of evidence suggesting a relation between their structure and m.p., there still remains the problem of selectively choosing a particular ionic pair that will produce a liquid at room temperature Ionic liquids based on 1-alkyl-3-methylimidazolium halides were studied using ab initio calculations using Gaussian 98 and the 6-31G^* and 6-31+G^* basis sets. The calculated interaction energy increases in magnitude with decreasing alkyl chain length at the Hartree-Fock level, although no trend was found to exist with increasing anionic radius. Correlations between m.p. and interaction energy were studied. Linear trends exist in the 1-n-butyl-3-methylimidazolium (Bmim) halide series as well as the 1-alkyl-3-methylimidazolium iodide series. In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8Category: imidazoles-derivatives).

1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) 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. Many drugs contain an imidazole ring, such as certain antifungal drugs, the nitroimidazole series of antibiotics, and the sedative midazolam.Category: imidazoles-derivatives

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Molten-state nitration of substituted imidazoles: new synthetic approaches to the novel melt-cast energetic material, 1-methyl-2,4,5-trinitroimidazole was written by Duddu, Raja;Zhang, Mao-Xi;Damavarapu, Reddy;Gelber, Nathaniel. And the article was included in Synthesis in 2011.Synthetic Route of C4H5N3O2 This article mentions the following:

Novel, one-step synthetic routes for the preparation of 1-methyl-2,4,5-trinitroimidazole (MTNI) are described. In addition, a new, molten-state nitration method for the synthesis of 1-methyl-2,4,5-trinitroimidazole is developed. In the experiment, the researchers used many compounds, for example, 1-Methyl-4-nitroimidazole (cas: 3034-41-1Synthetic Route of C4H5N3O2).

1-Methyl-4-nitroimidazole (cas: 3034-41-1) 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.Synthetic Route of C4H5N3O2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Metal-Free Synthesis of Benzimidazoles via Oxidative Cyclization of D-Glucose with o-Phenylenediamines in Water was written by Raja, Dineshkumar;Philips, Abigail;Palani, Pushbaraj;Lin, Wei-Yu;Devikala, Sundaramurthy;Senadi, Gopal Chandru. And the article was included in Journal of Organic Chemistry in 2020.Electric Literature of C8H8N2 This article mentions the following:

D-Glucose has been identified as an efficient C1 synthon in the synthesis of benzimidazoles from o-phenylenediamines via an oxidative cyclization strategy. Isotopic studies with ¹³C₆–D-glucose and D₂O unambiguously confirmed the source of methine. The notable features of this method include the following: broad functional group tolerance, a biorenewable methine source, excellent reaction yields, a short reaction time, water as an environmentally benign solvent, and the synthesis of vitamin B₁₂ component on the gram scale. In the experiment, the researchers used many compounds, for example, 1-Methylbenzimidazole (cas: 1632-83-3Electric Literature of C8H8N2).

1-Methylbenzimidazole (cas: 1632-83-3) 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 also acts as a microtubule destabilizing agents and inhibits topoisomerase and Cytochrome P450 Family 26 Subfamily A Member 1 (CYP26A1) enzymes.Electric Literature of C8H8N2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Formulation & evaluation of spherical crystal agglomerates of Candesartan Cilexetil was written by Chaubisa, Prachi D.;Shah, S. K.;Chaudhary, Bhumika. And the article was included in World Journal of Pharmaceutical Research in 2018.Product Details of 145040-37-5 This article mentions the following:

A quasi-emulsion solvent diffusion method was adopted for preparation of spherical agglomerates of Candesartan Celexetil using Acetone as a good solvent and water as a poor solvent. Dichloromethane was added to the solution of Candesartan Cilexetil as Bridging liquid Preliminary trials were taken to identify significant factors affecting formation of spherical agglomerates. A 32 full factorial design was employed to study the effect of following independent variables at the three different levels on the characteristics of the product obtained. They are amount of PVA and amount of PEG 4000. Exptl. trials were performed at all possible 9 combinations in and the resultant product obtained was evaluated for parameters like saturation solubility, Hausner ratio, Carr’s index and amount of the drug dissolved in 180 min. Based on factorial design anal., it found that the selected factors having significant effect on % drug release. Tablets prepared by using optimized spherical crystal agglomerates of F4 batch and evaluation done. All phys. parameters found within acceptable range. Further the dissolution of tablets in 180 min found more than 90% which was also compared with marketed formulation. The release kinetic model found most satisfactory with Higuchi Model. Stability of spherical crystal agglomerates Tablets of Candesartan Cilexetil found stable after 1 mo. Hence, spherical crystal agglomerates of Candesartan Cilexetil successfully prepared by quasi-emulsion solvent diffusion method and solubility improved. Further based on the results. 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: 145040-37-5Product Details 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 has been usedin the lysis, wash and elution buffer for the purification of histidine tagged Sonic Hedgehog(shh-N) protein, in elution buffer in stepwise gradient for the purification of histidine tagged aldo keto reductases using nickel affinity chromatography, as a component of homogenization buffer for the purification of phagosomal compartments from dendritic cells.Product Details of 145040-37-5

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Paramagnetic ionic liquid-coated SiO₂@Fe₃O₄ nanoparticles-The next generation of magnetically recoverable nanocatalysts applied in the glycolysis of PET was written by Cano, Israel;Martin, Carmen;Fernandes, Jesum Alves;Lodge, Rhys W.;Dupont, Jairton;Casado-Carmona, Francisco A.;Lucena, Rafael;Cardenas, Soledad;Sans, Victor;de Pedro, Imanol. And the article was included in Applied Catalysis, B: Environmental in 2020.Formula: C4H7ClN2 This article mentions the following:

The functionalization of silica-coated, magnetic Fe₃O₄ nanoparticles, with an iron-containing ionic liquid, allows for the synthesis of a Fe₃O₄@SiO₂@(mim)[FeCl₄] system that can be employed as a magnetically recoverable nanocatalyst. Herein, we present the use of Fe₃O₄@SiO₂@(mim)[FeCl₄] for the glycolysis of PET into BHET under conventional heating. The catalyst achieved nearly 100% yield and selectivity over twelve consecutive reaction cycles at 180 °C and was efficiently recovered without tedious work-up or purification processes. Addnl. analyses revealed that the amount of catalyst lost after each cycle was negligible and no trace of Fe was found in the purified BHET product. In the experiment, the researchers used many compounds, for example, 1-Methyl-1H-imidazol-3-ium chloride (cas: 35487-17-3Formula: C4H7ClN2).

1-Methyl-1H-imidazol-3-ium chloride (cas: 35487-17-3) belongs to imidazole derivatives. 1H-imidazole is an imidazole tautomer which has the migrating hydrogen at position 1. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole. Imidazole has been usedin the lysis, wash and elution buffer for the purification of histidine tagged Sonic Hedgehog(shh-N) protein, in elution buffer in stepwise gradient for the purification of histidine tagged aldo keto reductases using nickel affinity chromatography, as a component of homogenization buffer for the purification of phagosomal compartments from dendritic cells.Formula: C4H7ClN2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Applying Computational Predictions of Biorelevant Solubility Ratio Upon Self-Emulsifying Lipid-Based Formulations Dispersion to Predict Dose Number was written by Bennett-Lenane, Harriet;Koehl, Niklas J.;O’Dwyer, Patrick J.;Box, Karl J.;O’Shea, Joseph P.;Griffin, Brendan T.. And the article was included in Journal of Pharmaceutical Sciences (Philadelphia, PA, United States) in 2021.Name: 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:

Computational approaches are increasingly utilized in development of bio-enabling formulations, including self-emulsifying drug delivery systems (SEDDS), facilitating early indicators of success. This study investigated if in silico predictions of drug solubility gain i.e. solubility ratios (SR), after dispersion of a SEDDS in biorelevant media could be predicted from drug properties. Apparent solubility upon dispersion of two SEDDS in FaSSIF was measured for 30 structurally diverse poorly water soluble drugs. Increased drug solubility upon SEDDS dispersion was observed in all cases, with higher SRs observed for cationic and neutral vs. anionic drugs at pH 6.5. Mol. descriptors and solid-state properties were used as inputs during partial least squares (PLS) modeling resulting in predictive models for SRMC (r2 = 0.81) and SRLC (r2 = 0.77). Multiple linear regression (MLR) facilitated generation of simplified SR equations with high predictivity (SRMC r2 = 0.74; SRLC r2 = 0.69), requiring only three drug properties; partition coefficient at pH 6.5 (logD6.5), m.p. (Tm) and aromatic bonds as fraction of total bonds (F-AromB). Through using the equations to inform developability classification system (DCS) classes for drugs that have already been licensed as lipid-based formulations, merits for development with SEDDS was predicted for 2/3 drugs. 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: 145040-37-5Name: 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. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. This ring system is present in important biological building blocks, such as histidine and the related hormone histamine.Name: 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

Efficient synthesis of acrylates bearing an aryl or heteroaryl moiety: one-pot method from aromatics and heteroaromatics using formylation and the Horner-Wadsworth-Emmons reaction was written by Yasukata, Tatsuro;Matsuura, Takaharu. And the article was included in Heterocycles in 2021.HPLC of Formula: 1632-83-3 This article mentions the following:

Acrylates bearing an aryl or heteroaryl moiety were efficiently prepared by a one-pot process employing a sequence of lithiation, formylation and the Horner-Wadsworth-Emmons reaction starting from aromatic and heteroaromatic compounds The method was efficiently introduced an acrylate moiety into aromatic and heteroaromatic compounds In the experiment, the researchers used many compounds, for example, 1-Methylbenzimidazole (cas: 1632-83-3HPLC of Formula: 1632-83-3).

1-Methylbenzimidazole (cas: 1632-83-3) 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. This ring system is present in important biological building blocks, such as histidine and the related hormone histamine.HPLC of Formula: 1632-83-3

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Synthesis of nitroimidazole substituted 3,3,9,9-tetramethyl-4,8-diazaundecane-2,10-dione dioximes (propylene amine oximes, PnAOs): ligands for technetium-99m complexes with potential for imaging hypoxic tissue was written by Ramalingam, Kondareddiar;Raju, Natarajan;Nanjappan, Palaniappa;Nowotnik, David P.. And the article was included in Tetrahedron in 1995.COA of Formula: C5H5N3O4 This article mentions the following:

A series of 2-substituted-1,3-diaminopropanes have been synthesized as precursors to nitroimidazole-substituted 3,3,9,9-tetramethyl-4,8-diazaundecane-2,10-dione dioxime (propylene amine oxime, PnAO) ligands. 3-Chloro-3-methyl-1-(2- or 4-nitro-1H-imidazol-1-yl)-2-nitrosobutanes required for the syntheses of nitroimidazole substituted PnAO ligands were prepared from the corresponding dimethylallylnitroimidazoles by the addition of nitrosyl chloride. A number of nitroimidazole derivatized PnAO ligands possessing potential for either electrostatic, hydrophobic, or hydrophilic interactions were synthesized as precursors to technetium-99m complexes under investigation as potential imaging agents of hypoxia. Derivatives of PnAO, substituted at carbon one, were prepared using the 3-chloro-3-methyl-1-(2- or 4-nitro-1H-imidazol-1-yl)-2-nitrosobutanes. Three PnAOs derivatized at the central carbon atom were prepared using 3-bromo-3-methylbutan-2-one. 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. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. 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. COA of Formula: C5H5N3O4

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Binding study on 1-adamantylalkyl(benz)imidazolium salts to cyclodextrins and cucurbit[n]urils was written by Jelinkova, Kristyna;Kovacevic, Jelica;Wrzecionkova, Eva;Pruckova, Zdenka;Rouchal, Michal;Dastychova, Lenka;Vicha, Robert. And the article was included in New Journal of Chemistry in 2020.Related Products of 1632-83-3 This article mentions the following:

Multitopic guests are used as key components of mol. triggers, switchers, sensors, or reactors in recent supramol. chem. studies. The increasing complexity of these compounds correlates with the need for versatile, synthetically available binding motifs (building blocks) with tuneable supramol. properties. The utilization of a favored 1-adamantylmethyl moiety in ammonium, imidazolium and pyridinium salts is sometimes restricted by synthetic difficulties most likely related to the adamantane cage bulkiness. Therefore, we prepared a series of new adamantylated (benz)imidazolium salts with longer flexible linkers between the adamantane cage and cationic moiety. We tested the supramol. properties of these binding motifs towards the natural cyclodextrins α-CD, β-CD and γ-CD and cucurbit[n]urils (n = 7, 8) using NMR, mass spectrometry and titration calorimetry. All tested guests formed 1 : 1 complexes with the abovementioned hosts, retaining binding strengths, selectivity, and complex geometries in comparison to the parent methylene-linked homologues. We did not confirm our original concern that longer linkers would neg. affect the binding strength towards CBns due to the reduction in the ion-dipole interaction contribution. Therefore, we believe that adamantylalkyl imidazolium binding motifs can be used for multitopic supramol. guest construction. In the experiment, the researchers used many compounds, for example, 1-Methylbenzimidazole (cas: 1632-83-3Related Products of 1632-83-3).

1-Methylbenzimidazole (cas: 1632-83-3) belongs to imidazole derivatives. The solubility of imidazoles in ethers is lower than that in alcohols and decreases with increasing chain length of the ethers . In contrast, the solubility of benzimidazoles in alcohols (C3–C6) is higher than in water and generally decreases with a Imidazole derivatives have antibacterial, antifungal and anticancer functionality. It interacts with DNA and also binds to protein and stops cell division.Related Products of 1632-83-3

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

SANS, ATR-IR, and 1D- and 2D-NMR studies of mixing states of imidazolium-based ionic liquid and aryl solvents was written by Shimomura, Takuya;Inoue, Saori;Kadohata, Shoya;Umecky, Tatsuya;Takamuku, Toshiyuki. And the article was included in Physical Chemistry Chemical Physics in 2013.Application In Synthesis of 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide This article mentions the following:

The mixing states of imidazolium-based ionic liquid, 1-dodecyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide (C₁₂mim⁺TFSA^–), and two aryl solvents toluene and α,α,α-trifluorotoluene (TFT) were clarified on both meso- and microscopic scales using small-angle neutron scattering (SANS) and ATR-IR techniques. To elucidate the interactions between C₁₂mim⁺TFSA^– and aryl solvent mols. from the change in the electron densities of C₁₂mim⁺ and TFSA^–, 1-dimensional-NMR measurements for ¹H and ¹³C atoms were conducted on C₁₂mim⁺TFSA^–-aryl solvent solutions as a function of the aryl solvent mole fraction. The interactions between the dodecyl chain of C₁₂mim⁺ and aryl solvent mols. were observed using 2-dimensional-NMR techniques of ¹H{¹H} ROESY and ¹⁹F{¹H} HOESY. These results were compared with those of benzene solutions previously studied. The SANS measurements showed that toluene is heterogeneously mixed with C₁₂mim⁺TFSA^– as well as benzene. However, the heterogeneity of the toluene solutions is slightly lower than that of the benzene solutions In contrast, TFT is homogeneously mixed with the ionic liquid at least on the present SANS scale. The substituent effects of the three aryl solvent mols. of benzene, toluene, and TFT on the mixing states of the solutions are discussed in terms of the cation-π interaction between the imidazolium and Ph rings and the interaction between the dodecyl group and aryl solvent mols. In the experiment, the researchers used many compounds, for example, 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5Application In Synthesis 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 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. Imidazole also acts as a microtubule destabilizing agents and inhibits topoisomerase and Cytochrome P450 Family 26 Subfamily A Member 1 (CYP26A1) enzymes.Application In Synthesis of 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem