Category: imidazoles-derivatives

The author of 《Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions》 were Cui, Kai; Yethiraj, Arun; Schmidt, J. R.. And the article was published in Journal of Physical Chemistry B in 2019. Computed Properties of C8H15BF4N2 The author mentioned the following in the article:

Scaled-charge force fields (FFs) are widely employed in the simulation of neat ionic liquids (ILs), where the charges on the ions are empirically scaled to approx. account for electronic polarization and/or charge transfer. Such charge scaling has been found to yield significant improvement in liquid-state thermodn. and dynamic properties (when compared to experiment). However, the mean field approximation inherent in charge scaling becomes suspect when applied to IL mixtures or solutions In this work, we simulate solutions of IL with various nonpolar and polar gas solutes and compare results of charge-scaled and polarizable FFs to experiment Our results demonstrate that scaling of the Coulomb interaction inherent in scaled-charge FFs leads to an underestimation of the solute-solvent electrostatic interaction and thus also the enthalpy and free energy of solvation; this effect is particularly pronounced for polar solutes. In some cases, we find that this artificial reduction in the solute-solvent interaction can also alter the apparent phase behavior of the resulting solution Overall, the totality of our results suggests that explicit polarization (rather than charge scaling) is likely necessary to provide high transferability to both neat IL and IL mixtures and solutions3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6Computed Properties of C8H15BF4N2) was used in this study.

3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6) is a member of lonic liquids. Actually, lonic liquids as innovative fluids have received wide attention only during the past two decades. The number of SCI papers published on lonic liquids has exponentially increased from a few in 1996 to >5000 in 2016, exceeding the annual growth rates of other popular scientific areas. Computed Properties of C8H15BF4N2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

The author of 《Screening of ionic liquids for extraction of flavonoids from heather》 were Drozdz, Paulina; Pyrzynska, Krystyna. And the article was published in Natural Product Research in 2019. Application of 174501-65-6 The author mentioned the following in the article:

Room temperature ionic liquids are novel solvents with the specific properties that makes them of interest for application for extraction for a wide range of compounds In this work extraction efficiency of flavonoids from heather flowers using ionic liquids based on imidazolium cation were evaluated and compared with organic solvents. It was found that the anion of ionic liquid significantly influence the extraction yields. Flavonoid content as well as antioxidant activity based on radical scavenging on 1,1-diphenul-2-pirylhydrazyl radicals and cupric reducing antioxidant capacity increased in the order: [Bmim]PF6 < [Bmim]BF4 < [Bmim]Cl. The obtained extraction yield using [Bmim]Cl were higher than reported for 60% ethanol and Et acetate under similar conditions, thus, may be helpful for better utilization of heather flowers as the potential pharmaceutical and nutraceutical ingredients. In the experimental materials used by the author, we found 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6Application of 174501-65-6)

3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6) is a member of lonic liquids. A multidisciplinary study on lonic liquids is emerging, including chemistry, materials science, chemical engineering, and environmental science. More specifically, some important fundamental viewpoints are now different from the original concepts, as insights into the nature of lonic liquids become deeper. For example, the physicochemical properties of lonic liquids are now recognized as ranging broadly from the oft quoted “nonvolatile, non-flammable, and air and water stable” to those that are distinctly volatile, flammable, and unstable. Application of 174501-65-6

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

The author of 《Synthesis of a phosphaphenanthrene/benzimidazole-based curing agent and its application in flame-retardant epoxy resin》 were Huo, Siqi; Liu, Zhitian; Li, Chuan; Wang, Xiaolei; Cai, Haopeng; Wang, Jun. And the article was published in Polymer Degradation and Stability in 2019. Computed Properties of C7H7N3 The author mentioned the following in the article:

A flame-retardant curing agent (DTA) for epoxy resin (EP), which was constructed by phosphaphenanthrene and benzimidazole groups, was successfully synthesized via one-pot reaction between 2-aminobenzimidazole, terephthalaldehyde, and 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide (DOPO). DTA induced the decomposition of EP matrix and promoted the carbonization at high temperature As expected, DTA endowed EP thermoset with excellent flame retardancy and smoke suppression. For instance, EP/DDS/DTA-0.5 sample containing only 0.5 wt% phosphorus passed UL94 V-1 rating and its LOI value increased to 34.2%. In addition, the pk-HRR, av-HRR, THR, TSR, and TSP of EP/DDS/DTA-1.0 sample were decreased by 56.6%, 31.6%, 34.4%, 24.6% and 24.6% in comparison to those of EP/DDS sample. The flame retardant mechanism showed that the decomposition products of DTA played an important role in the formation of a compact and intumescent char layer in condensed phase. Meanwhile, the phosphorus-containing and nitrogen-containing fragments, which was generated by the pyrolysis of DTA, quenched the active free radicals and diluted the fuels in gaseous phase. Therefore, DTA exerted flame retardant effect in condensed and gaseous phases during combustion. In the experiment, the researchers used many compounds, for example, 1H-Benzo[d]imidazol-2-amine(cas: 934-32-7Computed Properties of C7H7N3)

1H-Benzo[d]imidazol-2-amine(cas: 934-32-7) can be used in the hydrolysis of a choline carbonate. It was also used in the synthesis of imidazo[1,2-a]benzimidazoles.Computed Properties of C7H7N3

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2019,Nanomaterials included an article by Khorasani, Media Ghasem Zadeh; Elert, Anna-Maria; Hodoroaba, Vasile-Dan; Jacome, Leonardo Agudo; Altmann, Korinna; Silbernagl, Dorothee; Sturm, Heinz. Reference of 1-Methyl-1H-imidazole. The article was titled 《Short- and long-range mechanical and chemical interphases caused by interaction of boehmite (γ-AlOOH) with anhydride-cured epoxy resins》. The information in the text is summarized as follows:

Understanding the interaction between boehmite and epoxy and the formation of their interphases with different mech. and chem. structures is crucial to predict and optimize the properties of epoxy-boehmite nanocomposites. Probing the interfacial properties with at. force microscopy-based methods, especially particle-matrix long-range interactions, is challenging. This is due to size limitations of various anal. methods in resolving nanoparticles and their interphases, the overlap of interphases, and the effect of buried particles that prevent the accurate interphase property measurement. Here, we develop a layered model system in which the epoxy is cured in contact with a thin layer of hydrothermally synthesized boehmite. Different microscopy methods are employed to evaluate the interfacial properties. With intermodulation at. force microscopy and amplitude dependence force spectroscopy, which contain information about stiffness, electrostatic, and van der Waals forces, a soft interphase was detected between the epoxy and boehmite. Surface potential maps obtained by scanning Kelvin probe microscopy revealed another interphase about one order of magnitude larger than the mech. interphase. The AFM-IR spectroscopy technique reveals that the soft interphase consists of unreacted curing agent. The long-range elec. interphase is attributed to the chem. alteration of the bulk epoxy and the formation of new absorption bands. In addition to this study using 1-Methyl-1H-imidazole, there are many other studies that have used 1-Methyl-1H-imidazole(cas: 616-47-7Reference of 1-Methyl-1H-imidazole) was used in this study.

1-Methyl-1H-imidazole(cas: 616-47-7) is actively involved in removing acid during the production of diethoxyphenylphosphine. It is used as an intermediate in organic synthesis.Reference of 1-Methyl-1H-imidazole

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2019,Organic & Biomolecular Chemistry included an article by Wang, Xin; Li, Changhao; Zhang, Yixiao; Zhang, Bing; Sun, Kai. Electric Literature of C7H5ClN2. The article was titled 《Direct methyl C(sp3)-H azolation of thioanisoles via oxidative radical coupling》. The information in the text is summarized as follows:

A method for metal-free, 1,3-dibromo-5,5-dimethylhydantoin mediated Me C(sp3)-H bond azolation of thioanisoles RC6H4SCH3 (R = H, 2-H3CO, 3-Cl, 4-F, etc.) has been developed, affording a facile route for the construction of nitrogen-functionalized thioanisoles RC6H4SCH2R1 (R1 = 2-chloro-1H-1,3-benzodiazol-1-yl, 1H-1,2,3-benzotriazol-1-yl, 5-phenyl-1H-1,2,3,4-tetrazol-1-yl, etc.), possibly via a nitrogen-centered radical process. This reaction represents an important addition to the limited number of existing methods for the Me C(sp3)-H bond functionalization of thioanisoles, and may find practical application in the synthesis of nitrogen-alkylated azoles. After reading the article, we found that the author used 2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1Electric Literature of C7H5ClN2)

2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1) binds to monoclonal antibodies, inhibiting their binding to their corresponding antigens. This activity may be due to its ability to bind covalently with amino groups on proteins and other molecules.Electric Literature of C7H5ClN2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2019,Chemistry – A European Journal included an article by Werr, Marco; Kaifer, Elisabeth; Wadepohl, Hubert; Himmel, Hans-Joerg. Name: 2-Chloro-1H-benzo[d]imidazole. The article was titled 《Tuneable Redox Chemistry and Electrochromism of Persistent Symmetric and Asymmetric Azine Radical Cations》. The information in the text is summarized as follows:

Mol. organic radicals have been intensively studied in the last decades, due to their interesting optical, magnetic and redox properties. Here we report the synthesis and characterization of persistent organic radicals from one-electron oxidation of redox-active azines (RAAs), composed of two guanidinyl or related groups. By connecting two different groups together, asym. compounds result. In this way a series of compounds with varying redox potential is obtained that could be oxidized reversibly to the mono- and the dicationic charge states. The accessible redox states were fully determined by chem. redox reactions. The standard Gibbs free energy change for disproportionation of the radical monocation into the dication and the neutral mol. in solution, estimated from cyclovoltammetric measurements, varies between 43 and 71 kJ mol-1. While the neutral RAAs absorb predominately UV light, the radical monocations display strong absorptions covering almost the entire visible region and extending for some compounds into the NIR region. A detailed anal. of this highly reversible electrochromism is presented, and the fast switching characteristics are demonstrated in an electrochromic test device. In the experiment, the researchers used many compounds, for example, 2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1Name: 2-Chloro-1H-benzo[d]imidazole)

2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1) binds to monoclonal antibodies, inhibiting their binding to their corresponding antigens. This activity may be due to its ability to bind covalently with amino groups on proteins and other molecules.Name: 2-Chloro-1H-benzo[d]imidazole

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2018,Chemistry – A European Journal included an article by Wang, Haixia; Yu, Lulu; Xie, Mingsheng; Wu, Jiang; Qu, Guirong; Ding, Kuiling; Guo, Haiming. Name: 2-Chloro-1H-benzo[d]imidazole. The article was titled 《Regio- and Enantioselective Allylic Amination of Aliphatic MBH Adducts with N-Heteroaromatics》. The information in the text is summarized as follows:

Palladium-catalyzed regio- and enantioselective allylic amination of aliphatic Morita-Baylis-Hillman (MBH) adducts with N-heteroaromatic nucleophiles (e.g., benzimidazole, 4,5-diphenylimidazole, benzotriazole, and purines) was achieved by using a spiroketal-based diphosphine (SKP) ligand, and afforded a range of chiral, branched N-allyl products with high selectivity. In the part of experimental materials, we found many familiar compounds, such as 2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1Name: 2-Chloro-1H-benzo[d]imidazole)

2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1) is an analog of benzimidazole that has been synthesized by Langmuir adsorption isotherm. It is a white crystalline solid that can be dissolved in water and hydrochloric acid. 2-Chloro-1H-benzo[d]imidazole inhibits the growth of herpes simplex virus by acting as a competitive inhibitor for the viral enzyme thymidine kinase, which catalyzes the conversion of thymine to thymidine.Name: 2-Chloro-1H-benzo[d]imidazole

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2018,Himabindu, Vittam; Parvathaneni, Sai Prathima; Rao, Vaidya Jayathirtha published 《PhI(OAc)2/NaX-mediated halogenation providing access to valuable synthons 3-haloindole derivatives》.New Journal of Chemistry published the findings.Reference of 2-Bromo-1H-imidazole The information in the text is summarized as follows:

A mild phenyliodine diacetate mediated method for selective chlorination, bromination, and iodination of indole C-H bonds using sodium halides NaX (X = Cl, Br, I) as a source for analogus halogenations has been described. The combination of sodium halide and phenyliodine diacetate provides an invincible system for halogenation of indoles I (R = H, F, Cl, Br, I, NO2, CH3, OCH3; R1 = H, CH3, C6H5; R2 = H, CH3, C6H5, C6H5CH2; X = H). This protocol was compatible with a wide array of indole substrates and provides straight forward access to potential halogenated arenes I (X = Cl, Br, I). In the experiment, the researchers used many compounds, for example, 2-Bromo-1H-imidazole(cas: 16681-56-4Reference of 2-Bromo-1H-imidazole)

2-Bromo-1H-imidazole(cas: 16681-56-4) is a member of imidazole. Its exclusive structural characteristics with enviable electron-rich features are favorable for imidazole-based fused heterocycles to bind efficiently with an array of enzymes and receptors in biological systems through various weak interactions like hydrogen bonds, ion-dipole, cation-π, π-π stacking, coordination, Van der Waals forces, hydrophobic effects, etc., and therefore they demonstrate widespread bioactivities. Reference of 2-Bromo-1H-imidazole

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2017,Graml, Andreas; Ghosh, Indrajit; Koenig, Burkhard published 《Synthesis of Arylated Nucleobases by Visible Light Photoredox Catalysis》.Journal of Organic Chemistry published the findings.Safety of 2-Chloro-1H-benzo[d]imidazole The information in the text is summarized as follows:

Arylated nucleobases, e.g., I, were synthesized by visible light photocatalysis using rhodamine 6G as photoredox catalyst and N,N-diisopropylethylamine as sacrificial electron donor. The high redox potential of this catalyst system is achieved by a consecutive photoinduced electron transfer process (conPET) and allows the room temperature conversion of brominated and chlorinated nucleobases or nucleobase precursors as starting materials. In contrast to many transition-metal-based syntheses, a direct C-H arylation of nitrogen-containing halogenated heterocycles is possible without protection of the N-H groups. The method provides a simple, metal-free alternative for the synthesis of biol. interesting arylated heterocycles under mild conditions. In addition to this study using 2-Chloro-1H-benzo[d]imidazole, there are many other studies that have used 2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1Safety of 2-Chloro-1H-benzo[d]imidazole) was used in this study.

2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1) is an analog of benzimidazole that has been synthesized by Langmuir adsorption isotherm. It is a white crystalline solid that can be dissolved in water and hydrochloric acid. 2-Chloro-1H-benzo[d]imidazole inhibits the growth of herpes simplex virus by acting as a competitive inhibitor for the viral enzyme thymidine kinase, which catalyzes the conversion of thymine to thymidine.Safety of 2-Chloro-1H-benzo[d]imidazole

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2002,Major, Dan T.; Laxer, Avital; Fischer, Bilha published 《Protonation Studies of Modified Adenine and Adenine Nucleotides by Theoretical Calculations and 15N NMR》.Journal of Organic Chemistry published the findings.Recommanded Product: 16681-56-4 The information in the text is summarized as follows:

The acid/base character of nucleobases affects phenomena such as self-association, interaction with metal ions, mol. recognition by proteins, and nucleic acid base-pairing. Therefore, the investigation of proton-transfer equilibrium of natural and synthetic nucleos(t)ides is of great importance to obtain a deeper understanding of these phenomena. For this purpose, a set of ATP prototypes was investigated using 15N NMR spectroscopy, and the corresponding adenine bases were investigated by theor. calculations 15N NMR measurements provided not only acidity constants but also information on the protonation site(s) on the adenine ring and regarding the ratio of the singly protonated species in equilibrium Substituents of different nature and position on the adenine ring did not change the preferred protonation site, which remained N1. However, for 2-thioether-ATP derivatives a mixed population of N1 and N7 singly protonated species was observed Reduction of basicity of 0.4-1 pKa units relative to ATP was also observed for all evaluated ATP derivatives, except for 2-Cl-ATP, for which Ka was ∼10,000-fold lower. To explain the substitution-dependent variations in the exptl. pKa values of the ATP analogs, gas-phase proton affinities (PA), ΔΔGhyd, and pKa values of the corresponding adenine bases were calculated using quantum mech. methods. The computed PA and ΔΔGhyd values successfully explained the exptl. pKa values. A computational procedure for the prediction of accurate pKa values was developed using d. functional theory and polarizable continuum model calculations In this procedure, we developed a set of parameters for the polarizable continuum model that was fitted to reproduce exptl. pKa values of nitrogen heterocycles. This method is proposed for the prediction of pKa values and protonation site(s) of purine analogs that have not been synthesized or analyzed. In the experimental materials used by the author, we found 2-Bromo-1H-imidazole(cas: 16681-56-4Recommanded Product: 16681-56-4)

2-Bromo-1H-imidazole(cas: 16681-56-4) is a member of imidazole. Its exclusive structural characteristics with enviable electron-rich features are favorable for imidazole-based fused heterocycles to bind efficiently with an array of enzymes and receptors in biological systems through various weak interactions like hydrogen bonds, ion-dipole, cation-π, π-π stacking, coordination, Van der Waals forces, hydrophobic effects, etc., and therefore they demonstrate widespread bioactivities. Recommanded Product: 16681-56-4

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem