Category: imidazoles-derivatives

Computed Properties of C13H11N3In 2016, Chhajed, Santosh S.;Upasani, Chandrashekhar D. published 《Synthesis and in-silico molecular docking simulation of 3-chloro-4-substituted-1-(2-(1H-benzimidazol-2-yl)phenyl))azetidin-2-ones as novel analgesic anti-inflammatory agent》. 《Arabian Journal of Chemistry》published the findings. The article contains the following contents:

Synthesis of novel 1-(2-(1H-benzimidazol-2-yl)phenyl)-3-chloro-4-arylazetidin-2-ones I (R = Ph, 4-HOC₆H₄, 2-ClC₆H₄, etc.) is reported. All these compounds were characterized by IR, mass, ¹H NMR and elemental anal. The newly synthesized compounds were screened for their analgesic and anti-inflammatory activities on acetic acid-induced writhing in mice and carrageenan induced paw edema in rats. The compound I (R = 2-O₂NC₆H₄) was found to have potent analgesic (46% at 20 mg/kg b.w) and anti-inflammatory (66.5% at 20 mg/kg b.w) activities when compared to standard drug Nimesulide (20 mg/kg b.w). To check binding modes and binding affinity, synthesized compounds were docked into the active sites of enzyme COX-II. Compounds I (R = Ph, 2-HOC₆H₄, 4-MeOC₆H₄) were found to have good affinity for COX-II. A good correlation was found between in-silico docking anal. and in biol. screening.2-(1H-Benzo[d]imidazol-2-yl)aniline (cas: 5805-39-0) were involved in the experimental procedure.

2-(1H-Benzo[d]imidazol-2-yl)aniline(cas:5805-39-0 Computed Properties of C13H11N3) is a chemical reagent used in the synthesis of small molecule inhibitors targeting ubiquitin-like domains for treatments of diseases caused by the cellular accumulation of damaged proteins.

Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Qu, Minghe;Li, Shenshen;Chen, Jian;Xiao, Yunqin;Xiao, Jijun published 《Molecular dynamics simulations of ionic liquid/poly(vinylidene fluoride) systems: Ion transport with different anions》 in 2022. The article was appeared in 《Solid State Ionics》. They have made some progress in their research.Electric Literature of C6H11ClN2 The article mentions the following:

Mol. dynamics (MD) simulations were applied to explore the ion transport in six ionic liquid/poly(vinylidene fluoride) (IL/PVDF) systems where the cation is 1-ethyl-3-methylimidazolium ([EMIM]) and the anions are [Cl], [Br] [BF₄], [PF₆], trifluoromethanesulfonate ([TfO]) and bis(trifluoromethanesulfonyl)imide ([NTf₂]) sep., and each system contains about 40 wt% IL. The glass transition temperature (T_g = 204 K) of [EMIM][NTf₂]/PVDF system is good agreement with the exptl. value (200 K). Transference number of ions, ideal conductivity and viscosity can be calculated based on diffusion coefficient The power law shows mobilities of anions and cations are seen to exhibit a “superionic” behavior when considering all the anions (cations) together. Overall, for the same IL/PVDF system, with the increase of temperature, both the ion-pair relaxation times and lifetimes decrease, while diffusion coefficients of ions increase, so ion motion is intensified. The transference numbers of anions and cations show upward and downward trends resp., indicating that the diffusion coefficients of cations decrease faster than that of the anions. The conductivity gradually increases, and the viscosity gradually decreases. For different IL/PVDF systems, the chem. properties of ion pairs are the main factors affecting ion-pair relaxation times and lifetimes, diffusion coefficients, the conductivity and viscosity at lower temperatures However, the influence gradually weakens as the temperature increases, and the IL/PVDF systems with a large Tg will have smaller the diffusion coefficients, conductivity, as well as higher viscosity at higher temperatures1-Ethyl-3-methyl-1H-imidazol-3-ium chloride (cas: 65039-09-0) were involved in the experimental procedure.

1-Ethyl-3-methyl-1H-imidazol-3-ium chloride(cas: 65039-09-0) is an imidazolium chloride ionic liquid that can be used as:a starting material for the preparation of 1-ethyl-3-methylimidazolium chloride/tetrafluoroborate (EMI.Cl.BF4) molten salt for electrochemical studies; a solvent as well as catalyst for the depolymerization of oak wood lignin.Electric Literature of C6H11ClN2

Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Pierens, Gregory K.;Venkatachalam, T. K.;Reutens, David C. published 《Comparison of experimental and DFT-calculated NMR chemical shifts of 2-amino and 2-hydroxyl substituted phenyl benzimidazoles, benzoxazoles and benzothiazoles in four solvents using the IEF-PCM solvation model》 in 2016. The article was appeared in 《Magnetic Resonance in Chemistry》. They have made some progress in their research.Category: imidazoles-derivatives The article mentions the following:

A comparative study of exptl. and calculated NMR chem. shifts of six compounds comprising 2-amino and 2-hydroxy Ph benzoxazoles/benzothiazoles/benzimidazoles in four solvents is reported. The benzimidazoles showed interesting spectral characteristics, which are discussed. The proton and carbon chem. shifts were similar for all solvents. The largest chem. shift deviations were observed in benzene. The chem. shifts were calculated with d. functional theory using a suite of four functionals and basis set combinations. The calculated chem. shifts revealed a good match to the exptl. observed values in most of the solvents. The mean absolute error was used as the primary metric. The use of an addnl. metric is suggested, which is based on the order of chem. shifts. The DP4 probability measures were also used to compare the exptl. and calculated chem. shifts for each compound in the four solvents. Copyright © 2015 John Wiley & Sons, Ltd.2-(1H-Benzo[d]imidazol-2-yl)aniline (cas: 5805-39-0) were involved in the experimental procedure.

2-(1H-Benzo[d]imidazol-2-yl)aniline(cas:5805-39-0 Category: imidazoles-derivatives) is a chemical reagent used in the synthesis of small molecule inhibitors targeting ubiquitin-like domains for treatments of diseases caused by the cellular accumulation of damaged proteins.

Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Zhang, Juyan;Zhang, Lan;Zhao, Yunlong;Meng, Jiashen;Wen, Bohua;Muttaqi, Kashem M.;Islam, Rabiul Md.;Cai, Qiong;Zhang, Suojiang published 《High-Performance Rechargeable Aluminum-Ion Batteries Enabled by Composite FeF₃ @ Expanded Graphite Cathode and Carbon Nanotube-Modified Separator》 in . The article was appeared in 《Advanced Energy Materials》. They have made some progress in their research.Computed Properties of C6H11ClN2 The article mentions the following:

Rechargeable aluminum ion batteries (AIBs) are one of the most promising battery technologies for future large-scale energy storage due to their high theor. volumetric capacity, low-cost, and high safety. However, the low capacity of the intercalation-type cathode materials reduces the competitiveness of AIBs in practical applications. Herein, a conversion-type FeF₃-expanded graphite (EG) composite is synthesized as a novel cathode material for AIBs with good conductivity and cycle stability. Combined with the introduction of a single-wall carbon nanotube modified separator, the shuttle effect of the intermediate product, FeCl₂, is significantly restrained. Moreover, enhanced coulombic efficiency and reversible capacity are achieved. The AIB exhibits a satisfying reversible specific capacity of 266 mAh g^-1 at 60 mA g^-1 after 200 cycles, and good Coulombic efficiency of nearly 100% after 400 cycles at a c.d. of 100 mA g^-1. Ex situ X-ray diffraction and XPS are applied to explore the energy storage mechanism of FeF₃ in AIBs. The results reveal that the intercalation of Al³⁺ species and the reduction of Fe³⁺ species occurrs in the discharge process. These findings are meaningful for the fundamental understanding of the FeF₃ cathode for AIBs and provide unprecedented insight into novel conversion type cathode materials for AIBs.1-Ethyl-3-methyl-1H-imidazol-3-ium chloride (cas: 65039-09-0) were involved in the experimental procedure.

1-Ethyl-3-methyl-1H-imidazol-3-ium chloride(cas: 65039-09-0) is an imidazolium chloride ionic liquid that can be used as:a solvent as well as catalyst for the depolymerization of oak wood lignin; a solvent in the hydrolysis of hemicellulose (xylan) to xylose using Brønsted acid catalysts.Computed Properties of C6H11ClN2

Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Maji, Abhishek;Pal, Siddhartha;Lohar, Somenath;Mukhopadhyay, Subhra Kanti;Chattopadhyay, Pabitra published 《A new turn-on benzimidazole-based greenish-yellow fluorescent sensor for Zn²⁺ ions at biological pH applicable in cell imaging》. The research results were published in《New Journal of Chemistry》 in 2017.Formula: C13H11N3 The article conveys some information:

A newly designed and structurally characterized benzimidazole containing compound, 2,4-di-tert-butyl-6-(5,6-dihydro benzo[4,5] imidazo [1,2-c] quinazolin-6-yl)-phenol (HL), behaves as a turn-on fluorescent sensor selective for Zn²⁺ ions at as low as 39.91 nM within a very short responsive time (15-20 s) in 5 mM HEPES buffer (DMSO/water: 1/5, volume/volume) at biol. pH. Thorough exptl. and theor. (DFT) studies indicate the occurrence of greenish yellow fluorescence through a chelation enhanced fluorescence (CHEF) process. Using this organic moiety (HL) as a probe, almost no interference of other competitive ions in the detection of Zn²⁺ ions was observed The reaction of HL with Zn²⁺ led to the in situ formation of a tridentate monobasic ligand (HL¹) to produce the complex as [Zn(L¹)₂] through a [1,5] sigmatropic-type shift of HL prior to metal coordination. HL is also capable of detecting the intercellular distribution of Zn²⁺ ions in Candida sp. cells under a fluorescence microscope by developing the image. And 2-(1H-Benzo[d]imidazol-2-yl)aniline (cas: 5805-39-0) was used in the research process.

2-(1H-Benzo[d]imidazol-2-yl)aniline(cas:5805-39-0 Formula: C13H11N3) is a chemical reagent used in the synthesis of small molecule inhibitors targeting ubiquitin-like domains for treatments of diseases caused by the cellular accumulation of damaged proteins.

Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Reference of 2-(1H-Benzo[d]imidazol-2-yl)anilineIn 2019, Anand, Thangaraj;Sahoo, Suban K. published 《Cost-effective approach to detect Cu(II) and Hg(II) by integrating a smartphone with the colorimetric response from a NBD-benzimidazole based dyad》. 《Physical Chemistry Chemical Physics》published the findings. The article contains the following contents:

A new optical chemosensor N1 was designed and synthesized by condensing 4-chloro-7-nitrobenzofurazan with 2-aminophenylbenzimidazole. In CH₃OH : H₂O (1 : 1, volume/volume) medium, sensor N1 exhibited high selectivity and sensitivity towards Cu²⁺ and Hg²⁺ ions by showing a distinct color change from pale yellow to pink due to the internal charge transfer occurring between the sensor N1 and the Cu²⁺/Hg²⁺ ions upon complexation in 1 : 1 stoichiometry. Also, the binding of Cu²⁺ and Hg²⁺ ions with N1 resulted in new absorption bands at 540 nm and 375 nm with the concurrent disappearance of the sensor absorption bands at 485 nm and 321 nm. Using the spectral changes of N1, the concentrations of Cu²⁺ and Hg²⁺ ions can be detected down to 1.23 × 10^-7 M and 4.70 × 10^-7 M, resp. Further, the color change of N1 in the presence of Cu²⁺/Hg²⁺ ions was integrated with a smartphone color-scanning app to measure the red-green-blue (RGB) color intensity, and a cost-effective method was developed for the on-site detection of Cu²⁺/Hg²⁺ ions. Finally, the practicability of sensor N1 to quantify Cu²⁺ and Hg²⁺ ions in real water samples was successfully validated by using both the UV-vis spectrophotometer and the smartphone. And 2-(1H-Benzo[d]imidazol-2-yl)aniline (cas: 5805-39-0) was used in the research process.

2-(1H-Benzo[d]imidazol-2-yl)aniline(cas:5805-39-0 Reference of 2-(1H-Benzo[d]imidazol-2-yl)aniline) is a chemical reagent used in the synthesis of small molecule inhibitors targeting ubiquitin-like domains for treatments of diseases caused by the cellular accumulation of damaged proteins.

Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Reference of 2-(1H-Benzo[d]imidazol-2-yl)anilineIn 2022, Elgawish, Mohamed Saleh;Nafie, Mohamed S.;Yassen, Asmaa S. A.;Yamada, Koji;Ghareb, Nagat published 《The design and synthesis of potent benzimidazole derivatives via scaffold hybridization and evaluating their antiproliferative and proapoptotic activity against breast and lung cancer cell lines》. 《New Journal of Chemistry》published the findings. The article contains the following contents:

In the current study, a new series of scaffolds – benzimidazo[1,5-a]imidazoles, e.g., I, benzimidazo[1,2-c]thiazole, e.g., II, benzimidazotriazines, e.g., III,, and benzimidazo[1,2-c]quinazolines, e.g., IV – was synthesized via C-H cycloamination, using a metal-free synthetic pathway, as potent antiproliferative antiangiogenic mols. against breast (MCF-7) and lung (A549) cancer cell lines. The expansion of the benzimidazole scaffold with heterocyclic rings resulted in a tridentate cyclic system that occupied the ATP-binding site and neighboring hydrophobic pocket, elicited promising affinity and selectivity toward VEGFR2 through extra H-bonding and completely occupied the entrance region. Mol. docking studies demonstrated that most of the designed compounds bind VEGFR-2 adopting a DFG-in conformation, where the benzimidazole scaffold occupied the hinge region, the central aromatic ring occupied hydrophobic region I adjacent to the hinge region, and the hydrogen bond donor/acceptor bound to the hydrogen-bond-rich region. In comparison to lenvatinib, which had a docking score of -12.47 kJ mol^-1 and a Glide E-model value of -132.68 kcal mol^-1, compound III had a decent docking score of -8.95 kJ mol^-1 and a Glide E-model value of -92.17 kcal mol^-1. The designed mols. exhibited promising in situ cytotoxic activities, with IC₅₀ values ranging from 9.2 to 42.3μM against MCF-7 and A549, comparable to 5-fluorouracil (which has IC₅₀ values of 10.32 and 5.8μM against MCF-7 and A549, resp.); they also showed selective in vitro inhibitory activity against VEGFR2 when compared with other designed kinases, with compound III showing an IC₅₀ value (23 nM) as good as that of sorafenib (30 nM). Flow cytometry and cell cycle assays revealed that apoptotic cell death induction occurred in the A549 cell line through the activation of certain caspases and the tumor suppressor P53 and through repressing the generation of BAX and PUMA. Furthermore, the proposed compounds exhibited physicochem. and pharmacokinetics properties within the acceptable range for human usage, as anticipated by an in silico ADME study, making them lead mols. for developing new forms of medication. The experimental procedure involved many compounds, such as 2-(1H-Benzo[d]imidazol-2-yl)aniline (cas: 5805-39-0) .

2-(1H-Benzo[d]imidazol-2-yl)aniline(cas:5805-39-0 Reference of 2-(1H-Benzo[d]imidazol-2-yl)aniline) is a chemical reagent used in the synthesis of small molecule inhibitors targeting ubiquitin-like domains for treatments of diseases caused by the cellular accumulation of damaged proteins.

Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Recommanded Product: 2-(1H-Benzo[d]imidazol-2-yl)anilineIn 2020, Annan, Neveen A.;Butler, Ian S.;Osman, Yehia A.;Hussein, Mervat H.;Jean-Claude, Bertrand J.;Saad, Eman M.;Mostafa, Sahar I. published 《Complexes based N,N-donors (2,2′-bipyridyl & 2-(2-aminophenyl)benzimidazole); Synthesis, characterization, DNA interaction and toxicity assessment against Chlorella vulgaris microchlorophyte; X-ray crystal structure of [Zn(bpy)₃]Cl₂》. 《Inorganica Chimica Acta》published the findings. The article contains the following contents:

The syntheses of some N,N-donors, 2,2′-bipyridyl (bpy) and 2-(2-aminophenyl)benzimidazole (HAPB) complexes are reported. The structures of the complexes are discussed on the bases of their IR, NMR (¹H, ¹³C, ³¹P), UV-visible, and EI and maldi-mass spectra, elemental analyses, molar conductivities and TGA behavior. HAPB coordinates to the central metal ions in neutral monodentate {[Au(HAPB)Cl₃], cis-[MoO₂(HAPB)(DMF)Cl₂], [Pd(HAPB)(H₂O)Cl₂], [M(HAPB)(PPh₃)Cl₂] and [Pd(bpy)(HAPB)Cl]Cl} or bidentate {[Zn(HAPB)₂](ClO₄)₂, [Zn(PPh₃)(HAPB)Cl₂(H₂O)], [Ag(L)(HAPB)]NO₃ (L = bpy, PPh₃), [M(HAPB)Cl₂] (M(II) = Pd, Pt), [Rh(HAPB)₂Cl₂]Cl and [Rh(PPh₃)(HAPB)Cl]Cl₂} fashion, via the imidazole N- atom or both amino N- and imidazole N-atoms, resp. The X-ray crystal structure of the complex, [Zn(bpy)₃]Cl₂, was determined It was crystallized in a monoclinic lattice with space group symmetry P_2/n. The Zn(II) ion is coordinated in a distorted octahedral geometry by the two nitrogen atoms of three bpy moieties in the expected neutral bidentate fashion. The stoichiometries and the formation constants of Pd(II), Pt(II), [M(L)Cl₂] (L = bpy, 2PPh₃) complexes were determined using both Job’s and the molar ratio methods. The DNA-binding constants of some of the complexes were calculated based on UV-visible spectroscopy. The results indicate intercalative CT-DNA binding in view of their hypochromism and low-to-moderate binding abilities. The DNA binding abilities of the complexes follow the order [Pd(PPh₃)(HAPB)Cl₂] > [Pt(HAPB)Cl₂] > [Pd(HAPB)(H₂O)Cl₂] > [Pd(HAPB)Cl₂], which may result from steric hindrance around the metal ions comes from HAPB with bpy or PPh₃ chelates. Moreover, the toxicity of HAPB and its Pd(II) complexes against the microchlorophyte (Chlorella vulgaris) were assessed. And 2-(1H-Benzo[d]imidazol-2-yl)aniline (cas: 5805-39-0) was used in the research process.

2-(1H-Benzo[d]imidazol-2-yl)aniline(cas:5805-39-0 Recommanded Product: 2-(1H-Benzo[d]imidazol-2-yl)aniline) is a chemical reagent used in the synthesis of small molecule inhibitors targeting ubiquitin-like domains for treatments of diseases caused by the cellular accumulation of damaged proteins.

Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Muslim, Mohd;Faizi, Serajul Haque Md.;Ali, Arif;Afzal, Mohd;Ahmad, Musheer;Dege, Necmi;Mashrai, Ashraf published 《Crystal structure and Hirshfeld surface analysis of [2-(1H-benzimidazol-2-yl-κN³)aniline-κN]dichloridozinc(II) N,N-dimethylformamide monosolvate》 in 2021. The article was appeared in 《Acta Crystallographica, Section E: Crystallographic Communications》. They have made some progress in their research.Reference of 2-(1H-Benzo[d]imidazol-2-yl)aniline The article mentions the following:

The title compound, [ZnCl₂(C₁₃H₁₁N3)]·C₃H₇NO, crystallized in the monoclinic crystal system in space group P2₁/n. The asym. unit contains one neutral complex mol., which consists of a zinc ion, a bidentate ligand, and two chlorido ligands with DMF monosolvate. The ligand has two moieties, a benzimidazole and an aniline group. The benzimidazole and aniline planes are not coplanar, subtending a dihedral angle of 18.24 (8)°. The Zn(II) ion shows distorted tetrahedral geometry, being coordinated by an imidazole N atom, the aniline N atom, and two chlorido ligands. The packing features N-H···O, N-H···Cl, C-H···Cl hydrogen bonding. And 2-(1H-Benzo[d]imidazol-2-yl)aniline (cas: 5805-39-0) was used in the research process.

2-(1H-Benzo[d]imidazol-2-yl)aniline(cas:5805-39-0 Reference of 2-(1H-Benzo[d]imidazol-2-yl)aniline) is a chemical reagent used in the synthesis of small molecule inhibitors targeting ubiquitin-like domains for treatments of diseases caused by the cellular accumulation of damaged proteins.

Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Synthetic Route of C6H11ClN2《Soluble Electrolyte-Coordinated Sulfide Species Revealed in Al-S Batteries by Nuclear Magnetic Resonance Spectroscopy》 was published in 2022. The authors were Jay, Rahul;Jadhav, Ankur L.;Gordon, Leo W.;Messinger, Robert J., and the article was included in《Chemistry of Materials》. The author mentioned the following in the article:

Rechargeable aluminum-sulfur (Al-S) batteries have recently garnered significant interest to the low cost, earth abundance, safety, and high theor. capacity of the electrode materials. However, Al-S batteries exhibit many challenges that plague other metal-sulfur battery systems, including significant capacity fade of the sulfur electrode due to the formation of electrolyte-soluble reaction intermediates. Here, Al-S cells using chloroaluminate-containing ionic liquid electrolytes were investigated up from the mol. level using multidimensional solid-state ²⁷Al MAS NMR spectroscopy, XPS, X-ray diffraction (XRD), and electrochem. measurements. Solid-state ²⁷Al single-pulse NMR measurements acquired on cycled sulfur electrodes containing electrolyte-soaked separator revealed multiple discharge products, which were distinguished into liquid- and solid-phase products based on ²⁷Al chem. exchange and nutation NMR experiments During discharge, electrolyte-soluble sulfide species form that coordinate with the AlCl₄^– chloroaluminate anions, resulting in (S_xAlCl₄)^y- electrolyte complexes. These electrolyte-coordinated sulfide species persist upon charge, resulting in the loss of active mass that explains the significant capacity fade observed upon galvanostatic cycling. XPS, XRD, and solid-state ²⁷Al NMR measurements reveal that solid amorphous Al₂S₃ forms reversibly upon discharge. The results highlight the technol. importance of understanding how electrolyte-soluble sulfide species coordinate with the complex electroactive species used in multivalent metal-sulfur batteries, which can affect their reversibility and electrochem. properties. To complete the study, the researchers used 1-Ethyl-3-methyl-1H-imidazol-3-ium chloride (cas: 65039-09-0) .

1-Ethyl-3-methyl-1H-imidazol-3-ium chloride(cas: 65039-09-0) is an imidazolium chloride ionic liquid that can be used as:a solvent as well as catalyst for the depolymerization of oak wood lignin; a solvent in the hydrolysis of hemicellulose (xylan) to xylose using Brønsted acid catalysts.Synthetic Route of C6H11ClN2

Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem