Month: October 2022

The author of 《Mechanistic studies of the influence of halogen substituents on the corrosion inhibitive efficiency of selected imidazole molecules: A synergistic computational and experimental approach》 were Abdulazeez, Ismail; Zeino, Aasem; Kee, Choon Wee; Al-Saadi, Abdulaziz A.; Khaled, Mazen; Wong, Ming Wah; Al-Sunaidi, Abdullah A.. And the article was published in Applied Surface Science in 2019. COA of Formula: C3H3BrN2 The author mentioned the following in the article:

Adsorption behavior and corrosion inhibition mechanism of imidazole and its C2-halogenated analogs (with the halogen atoms being Cl, Br or I) on Fe(1 0 0) surface were investigated by DFT periodic slab calculations and electrochem. techniques. DFT calculations revealed that C2-halogenated imidazoles adopt the tilted conformation on Fe surface with a significantly lengthened C-halogen bond and readily undergo facile dissociation at the halo-substitution with calculated adsorption energies -3.95, -3.76 and -3.48 eV for 2-I-Imz, 2-Br-Imz and 2-Cl-Imz, resp. Electrochem. evaluations supported with surface characterization studies showed that the inhibitor mols. adsorb onto mild steel with 2-I-Imz having the highest inhibition efficiency of 83.5%. The trend of observed inhibition efficiencies correlates with adsorption energies and kinetic behavior predicted by the MD approach. The strength of adsorption in the order I >Br > Cl. The present study therefore provides a thorough mechanistic understanding of the role halogen substituents could play on the corrosion inhibitive performance of small organic systems. In addition to this study using 2-Bromo-1H-imidazole, there are many other studies that have used 2-Bromo-1H-imidazole(cas: 16681-56-4COA of Formula: C3H3BrN2) was used in this study.

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. COA of Formula: C3H3BrN2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

The author of 《Thermal storage density of ionic liquid mixtures: A preliminary study as thermal fluid》 were Mora, Sebastian; Neculqueo, Gloria; Tapia, Ricardo A.; Urzua, Julio I.. And the article was published in Journal of Molecular Liquids in 2019. Formula: C4H6N2 The author mentioned the following in the article:

For the purpose of calculate and compare the variation in thermal storage d., data for the thermal stability, heat capacity, and d. properties of equimolar binary mixtures of 1-octyl-3-methylimidazolium and 1-octyl-2,3-dimethylimidazolium based ionic liquids have been measured. Preliminary anal. of fifteen mixtures obtained from six ionic liquid provide evidence that certain mixtures increase its heat capacity and hence its thermal storage d., offering a viable alternative to materials currently used in solar energy storage. In the part of experimental materials, we found many familiar compounds, such as 1-Methyl-1H-imidazole(cas: 616-47-7Formula: C4H6N2)

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.Formula: C4H6N2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

《Heteroarylamide smoothened inhibitors: Discovery of N-[2,4-dimethyl-5-(1-methylimidazol-4-yl)phenyl]-4-(2-pyridylmethoxy)benzamide (AZD8542) and N-[5-(1H-imidazol-2-yl)-2,4-dimethyl-phenyl]-4-(2- pyridylmethoxy)benzamide (AZD7254)》 was published in Bioorganic & Medicinal Chemistry in 2020. These research results belong to Yang, Bin; Hird, Alexander W.; Bodnarchuk, Michael S.; Zheng, Xiaolan; Dakin, Les; Su, Qibin; Daly, Kevin; Godin, Robert; Hattersley, Maureen M.; Brassil, Patrick; Redmond, Sean; John Russell, Daniel; Janetka, James W.. Category: imidazoles-derivatives The article mentions the following:

Aberrant hedgehog (Hh) pathway signaling is implicated in multiple cancer types and targeting the Smoothened (SMO) receptor, a key protein of the Hh pathway, has proven effective in treating metastasized basal cell carcinoma. Our lead optimization effort focused on a series of heteroarylamides. We observed that a Me substitution ortho to the heteroaryl groups on an aniline core significantly improved the potency of this series of compounds These findings predated the availability of SMO crystal structure in 2013. Here we retrospectively applied quantum mechanics calculations to demonstrate the o-Me substitution favors the bioactive conformation by inducing a dihedral twist between the heteroaryl rings and the core aniline. The o-Me also makes favorable hydrophobic interactions with key residue side chains in the binding pocket. From this effort, two compounds (AZD8542 and AZD7254) showed excellent pharmacokinetics across multiple preclin. species and demonstrated in vivo activity in abrogating the Hh paracrine pathway as well as anti- tumor effects. After reading the article, we found that the author used 2-Bromo-1H-imidazole(cas: 16681-56-4Category: imidazoles-derivatives)

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. Category: imidazoles-derivatives

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

《Cyclic Voltammetry as an Electroanalytical Tool for Analysing the Reaction Mechanisms of Copper in Chloride Solution Containing Different Azole Compounds》 was published in Current Analytical Chemistry in 2020. These research results belong to Finsgar, Matjaz; Xhanari, Klodian; Curkovic, Helena O.. Electric Literature of C7H7N3 The article mentions the following:

Cyclic voltammetry is widely employed in electroanal.studies because it provides fast information about the redox potentials of the electroactive species and the influence of the medium on the redox processes. Azole compoundshave been found to be effective corrosion inhibitors for copper in chloride-containingsolutions The aim of this work was to investigate in detail the influence of the addition of various azole compoundson the oxidationmechanism of copper in chloride-containingsolutions, using cyclic voltammetry. The influence of thirteen azole compounds, at three different concentrationson the electrochem./ chem. reactions of pure copper immersed in 3 weight% NaCl solutionwas studied using cyclic voltammetry at different scan rates. The change of the peak current and potential with the scan rate were investigated. The possible linearity was compared with the theor.derived mechanism. The possible reaction mechanisms were discussed based on the linearity of these parameters (peak current and potential) with the scan rate compared to theor.derived models. Both the peak current and peak potential of the copper samples immersed in chloridecontaining solutionswith additionsof the majority of azole compoundsshowed linearity with the square root of the scan rate, suggesting that copper follows the Muller-Calandra passivation model. The same behavior was also found for copper in chloride-containing solutions without additionsof azole compounds A linear variation of the peak potential with the natural logarithm of the scan rate and linear variation of the peak potential with the square root of the scan rate was observed for the copper samples immersed in chloride-containing solutions with the addition of 10 mM of 2-mercapto-1- methylimidazole, imidazole, or 2-aminobenzimidazole. This suggests that copper follows irreversible redox reactions under a diffusion controlled process. No other linear relations of the peak current and peak potential with the scan rate were found. Copper oxidationin chloride-containingsolutionsis controlled by passivation (following the Muller-Calandra passivation model) upon the addition of the majority of the selected azoles. In the minority of cases, irreversible redox reactions that follow a diffusion-controlled process were identified. None of the systems followed an adsorption-controlled process. Moreover, none of the tested systems underwent reversible redox reactions that followed a diffusion controlled process. In the part of experimental materials, we found many familiar compounds, such as 1H-Benzo[d]imidazol-2-amine(cas: 934-32-7Electric Literature 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.Electric Literature of C7H7N3

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

《Interference of electrical double layers: Confinement effects on structure, dynamics, and screening of ionic liquids》 was written by Park, Suehyun; McDaniel, Jesse G.. Reference of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate And the article was included in Journal of Chemical Physics in 2020. The article conveys some information:

Ionic liquids are widely used as electrolytes in electronic devices in which they are subject to nanoconfinement within nanopores or nanofilms. Because the intrinsic width of an elec. double layer is on the order of several nanometers, nanoconfinement is expected to fundamentally alter the double layer properties. Furthermore, in confined systems, a large portion of the ions are interfacial, e.g., at the electrode interface, leading to significant deviations of electrostatic screening and ion dynamics as compared to bulk properties. In this work, we systematically investigate the interference between elec. double layers for nanoconfined ionic liquids and the resulting influence on the structure, dynamics, and screening behavior. We perform mol. dynamics simulations for the ionic liquids [BMIm+][BF-4] and [BMIm+][PF-6] confined between two flat electrodes at systematic separation distances between 1.5 nm and 4.5 nm for both conducting and insulating boundary conditions. We find that while ion dynamics is expectedly slower than in the bulk (by ∼2 orders of magnitude), there is an unexpected non-linear trend with the confinement length that leads to a local maximum in dynamic rates at ∼3.5-4.5 nm confinement. We show that this nonlinear trend is due to the ion correlation that arises from the interference between opposite double layers. We further evaluate confinement effects on the ion structure and capacitance and investigate the influence of electronic polarization of the ionic liquid on the resulting properties. This systematic evaluation of the connection between electrostatic screening and structure and dynamics of ionic liquids in confined systems is important for the fundamental understanding of electrochem. supercapacitors. (c) 2020 American Institute of Physics. In addition to this study using 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate, there are many other studies that have used 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6Reference of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate) was used in this study.

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. Reference of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Zhang, Chenlu; Zhu, Hai; Gang, Kaiyue; Tao, Minli; Ma, Ning; Zhang, Wenqin published their research in Reactive & Functional Polymers in 2021. The article was titled 《Immobilization of copper(II) into polyacrylonitrile fiber toward efficient and recyclable catalyst in Chan-Lam coupling reactions》.Application In Synthesis of 1H-Benzo[d]imidazol-2-amine The article contains the following contents:

A series of polyacrylonitrile fiber (PANF)-supported copper(II) catalysts were prepared through the immobilization of Cu(II) into prolinamide-modified PANF (PANPA-2F) and subsequently used for the synthesis of diverse N-arylimidazoles from arylboronic acids and imidazole. The prepared Cu(II)@PANPA-2Fs were well characterized by mech. strength, FT-IR, XRD, XPS and SEM. Among them, CuCl2@PANPA-2F exhibited excellent catalytic performance and its activity was significantly affected by the Cu loading. This catalytic system also displayed good activity in the synthesis of N-arylsulfonamides from arylboronic acids and tosyl azide. The catalyst was highly efficient in gram-scale reactions and could be reused five times. The advantages of low cost, easy preparation, good durability, and facile recovery made the fiber catalyst attractive. The results came from multiple reactions, including the reaction of 1H-Benzo[d]imidazol-2-amine(cas: 934-32-7Application In Synthesis of 1H-Benzo[d]imidazol-2-amine)

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.Application In Synthesis of 1H-Benzo[d]imidazol-2-amine

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Fan, Guang-Gao; Jiang, Bo-Wen; Sang, Wei; Cheng, Hua; Zhang, Rui; Yu, Bao-Yi; Yuan, Ye; Chen, Cheng; Verpoort, Francis published an article in 2021. The article was titled 《Metal-Free Synthesis of Heteroaryl Amines or Their Hydrochlorides via an External-Base-Free and Solvent-Free C-N Coupling Protocol》, and you may find the article in Journal of Organic Chemistry.Computed Properties of C7H5ClN2 The information in the text is summarized as follows:

Herein, a metal-free and solvent-free protocol was developed for the C-N coupling of heteroaryl halides and amines, which afforded numerous heteroaryl amines or their hydrochlorides without any external base. Further investigations elucidated that the basicity of amines and specific interactions derived from the X-ray crystallog. anal. of 1-Methyl-N-phenyl-1H-benzo[d]imidazol-2-amine hydrochloride played pivotal roles in the reactions. Moreover, this protocol was scalable to gram scales and applicable to drug mols., which demonstrated its practical value for further applications. The experimental process involved the reaction of 2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1Computed Properties of C7H5ClN2)

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.Computed Properties of C7H5ClN2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Lafzi, Ferruh; Kilic, Deryanur; Yildiz, Melike; Saracoglu, Nurullah published an article in 2021. The article was titled 《Design, synthesis, antimicrobial evaluation, and molecular docking of novel chiral urea/thiourea derivatives bearing indole, benzimidazole, and benzothiazole scaffolds》, and you may find the article in Journal of Molecular Structure.Reference of 1H-Benzo[d]imidazol-2-amine The information in the text is summarized as follows:

Urea/thiourea derivatives with heteroaromatic scaffolds such as indole I [X = O, S], benzimidazole II, and benzothiazole were designed, synthesized and evaluated for their potential antimicrobial activity in vitro assays to establish against B. cereus, S. aureus, E. coli, and P. aeruginosa. Results indicated that compounds were only active in gram-pos. bacteria. Mol. docking studies were carried out for the most efficient compounds to understand the interactions with proteins involved in peptidoglycan synthesis. ADME calculations indicated that these compounds were more likely to be taken via the oral route. In summary, these findings may contribute to the design and development of candidates for more effective therapeutics in biol. systems. In the experimental materials used by the author, we found 1H-Benzo[d]imidazol-2-amine(cas: 934-32-7Reference of 1H-Benzo[d]imidazol-2-amine)

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.Reference of 1H-Benzo[d]imidazol-2-amine

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Wang, Ying-Ying; Liu, Man; Dong, Lin published an article in 2021. The article was titled 《Rh(III)-Catalyzed multi-site-selective C-H bond functionalization: condition-controlled synthesis of diverse fused polycyclic benzimidazole derivatives》, and you may find the article in Organic Chemistry Frontiers.Synthetic Route of C7H5ClN2 The information in the text is summarized as follows:

Novel fused polycyclic- and multi-substituted 2-oxyl naphthalene benzimidazole derivatives were selectively synthesized via Rh(III)-catalyzed tandem C-H activation/cyclization. The efficient strategy for the construction of diverse annulation products was precisely controlled by changing the reaction conditions. The experimental process involved the reaction of 2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1Synthetic Route of C7H5ClN2)

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.Synthetic Route of C7H5ClN2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2022,Wu, Wen-Long; Wen, Ze-Yu; Qian, Jing-Jing; Zou, Jing-Pei; Liu, Shan-Ming; Yang, Shun; Qin, Tian; Yang, Qun; Liu, Yu-Han; Liu, Wei-Wei; Wang, Jing; Shi, Li-Ying; Shi, Da-Hua published an article in Journal of Molecular Structure. The title of the article was 《Design, synthesis, characterization and evaluation of 1,3,5-triazine-benzimidazole hybrids as multifunctional acetylcholinesterases inhibitors》.SDS of cas: 4857-06-1 The author mentioned the following in the article:

A series of triazine-benzimidazole hybrids I [R = NEt2, NPr2, N(Bn)Et, etc.; n = 0, 1] were designed and synthesized and evaluated as multi-target agents for the treatment of Alzheimer’s disease. Compounds I were designed, synthesized and identified by NMR, IR, HRMS and single-crystal X-ray diffraction studies. The compound I [R = N(n-Bu)2, n = 0] had the crystal system of orthorhombic and the space group of P212121. The cholinesterase inhibitory activity of synthesized compounds I was measured using colorimetric Ellman’s method. Most 1,3,5-triazine-benzimidazole hybrids I showed potent acetylcholinesterase-inhibition activities and weak butyrylcholinesterase inhibitory activities. Compound I [R = N(Cy)Me, n = 1] possessed the best acetylcholinesterase inhibitory activity with the IC50 of 0.044μM, which was better than donepezil (0.052μM). Mol. docking and mol. dynamics simulations demonstrated that there was a stable interaction between compound I [R = N(Cy)Me, n = 1] and acetylcholinesterase. Simultaneously, experiments have also proved that compound I [R = N(Cy)Me, n = 1] has good metal chelating properties. ADMET in silico prediction results suggest the compound can pass through the blood-brain barrier well and have good drug similarity. So, compound I [R = N(Cy)Me, n = 1] could be a multi-target agent for the treatment of Alzheimer’s disease.2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1SDS of cas: 4857-06-1) was used in this study.

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.SDS of cas: 4857-06-1

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem