Month: October 2022

The author of 《Design and Synthesis of Poly(ADP-ribose) Polymerase Inhibitors: Impact of Adenosine Pocket-Binding Motif Appendage to the 3-Oxo-2,3-dihydrobenzofuran-7-carboxamide on Potency and Selectivity》 were Velagapudi, Uday Kiran; Langelier, Marie-France; Delgado-Martin, Cristina; Diolaiti, Morgan E.; Bakker, Sietske; Ashworth, Alan; Patel, Bhargav A.; Shao, Xuwei; Pascal, John M.; Talele, Tanaji T.. And the article was published in Journal of Medicinal Chemistry in 2019. Synthetic Route of C7H5ClN2 The author mentioned the following in the article:

Poly(ADP-ribose) polymerase (PARP) inhibitors are a class of anticancer drugs that block the catalytic activity of PARP proteins. Optimization of our lead compound 1 ((Z)-2-benzylidene-3-oxo-2,3-dihydrobenzofuran-7-carboxamide; PARP-1 IC50 = 434 nM) led to a tetrazolyl analog (51, IC50 = 35 nM) with improved inhibition. Isosteric replacement of the tetrazole ring with a carboxyl group (60, IC50 = 68 nM) gave a promising new lead, which was subsequently optimized to obtain analogs with potent PARP-1 IC50 values (4-197 nM). PARP enzyme profiling revealed that the majority of compounds are selective toward PARP-2 with IC50 values comparable to clin. inhibitors. X-ray crystal structures of the key inhibitors bound to PARP-1 illustrated the mode of interaction with analog appendages extending toward the PARP-1 adenosine-binding pocket. Compound 81, an isoform-selective PARP-1/-2 (IC50 = 30 nM/2 nM) inhibitor, demonstrated selective cytotoxic effect toward breast cancer gene 1 (BRCA1)-deficient cells compared to isogenic BRCA1-proficient cells. The results came from multiple reactions, including 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

《Proton Transport in [BMIM+][BF4-]/Water Mixtures Near the Percolation Threshold》 was published in Journal of Physical Chemistry B in 2020. These research results belong to Stoppelman, John P.; McDaniel, Jesse G.. Application of 174501-65-6 The article mentions the following:

The incorporation of ionic liquids into existing proton exchange membrane (PEM) materials has been shown to enhance thermal stability and improve conductivity at reduced water content. Because proton transport is dictated by an interplay between vehicular diffusion and the Grotthuss mechanism, it is expected that the nanoscale structure of the resulting ionic liquid/water networks will sensitively influence transport properties. In this work, we study proton transport in [BMIM+][BF4-]/water mixtures of systematically varying water volume fraction, focusing on concentrations near the percolation threshold in which water networks are connected over macroscopic length scales. We utilize reactive mol. dynamics within the multistate empirical valence bond (MS-EVB) framework to explicitly model Grotthuss hopping processes. Excellent agreement with exptl. conductivity data is obtained within the Nernst-Einstein approximation, indicating that proton transport proceeds in a largely uncorrelated manner even at pH <0. We addnl. study the changing topol. of the hydrogen-bonded water network in these mixtures using percolation and graph theory anal. We find that the proton diffusion coefficient and forward hop rate increase linearly with water content at concentrations ranging from dilute through the percolation threshold; surprisingly, we find no deviation in this trend at the percolation transition. The high concentration of BF4- anions inherently alters the fraction of Eigen and Zundel proton states, producing a net detrimental effect on proton transport rates relative to bulk water. This mechanistic insight is useful for selecting ideal ionic liquid candidates and determining the optimal ionic liquid concentration to incorporate into PEM materials. 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: 174501-65-6Application of 174501-65-6) 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. Application of 174501-65-6

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

《Dependence of electrotunable lubrication of ionic liquids with composition and substrate polarity》 was written by Di Lecce, Silvia; Kornyshev, Alexei A.; Urbakh, Michael; Bresme, Fernando. Recommanded Product: 174501-65-6 And the article was included in ACS Applied Materials & Interfaces in 2020. The article conveys some information:

Electrotunable lubrication with ionic liquids (ILs) provides dynamic control of friction with the prospect to achieve superlubrication. We investigate the dependence of the frictional and structural forces with 1-n,2-methyl-imidazolium tetrafluoroborate [CnMIM]+[BF4]- (n = 2, 4, 6) ILs as a lubricant on the mol. structure of the liquid, normal load, and polarity of the electrodes. Using non-equilibrium mol. dynamics simulations and coarse-grained force-fields, we show that the friction force depends significantly on the chain length of the cation. ILs containing cations with shorter aliphatic chains show lower friction forces, ∼40% for n = 2 as compared to the n = 6 case, and more resistance to squeeze-out by external loads. The normal load defines the dynamic regime of friction, and it determines maxima in the friction force at sp. surface charges. At relatively low normal loads, ∼10 MPa, the velocity profile in the confined region resembles a Couette type flow, whereas at high loads, >200 MPa, the motion of the ions is highly correlated and the velocity profile resembles a “”plug”” flow. Different dynamic regimes result in distinctive slippage planes, located either at the IL-electrode interface or in the interior of the film, which ultimately lead, at high loads, to the observation of maxima in the friction force at sp. surface charge densities. Instead, at low loads the maxima are not observed, and the friction is found to monotonously increase with the surface charge. Friction with [CnMIM]+[BF4]- as a lubricant is reduced when the liquid is confined between pos. charged electrodes. This is due to better lubricating properties and enhanced resistance to squeeze out when the anion [BF4]- is in direct contact with the electrode. 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: 174501-65-6Recommanded Product: 174501-65-6) 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. Recommanded Product: 174501-65-6

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

《Physicochemical properties of ether-functionalized ionic liquids [CnOC2mim][Gly] (n = 1-5)》 was written by Zhang, Duo; Zhang, Shan-Shan; Hong, Mei; Yu, Ke; Tong, Jing. HPLC of Formula: 616-47-7 And the article was included in Journal of Thermal Analysis and Calorimetry in 2020. The article conveys some information:

A review. Abstract: A novel ionic liquid 1-ethoxyethyl-3-methylimidazolium glycine ([C2OC2mim][Gly]) was prepared and characterized by 1H NMR spectroscopy, 13C NMR spectroscopy, elemental anal. and thermogravimetric anal. The d., surface tension and refractive index of [C2OC2mim][Gly] were measured in T = (288.15-328.15) K using the standard addition method. Based on exptl. data, physicochem. properties molar volume, parachor, surface tension, the molar surface Gibbs energy, the molar vaporization enthalpy, thermal expansion coefficients, molar refraction and refractive index of the homologues [CnOC2mim][Gly] (n = 1-5) were predicted using semiempirical methods. The predicted values were in good agreement within an order of magnitude with the exptl. ones. Graphic Abstract: [Figure not available: see fulltext.].1-Methyl-1H-imidazole(cas: 616-47-7HPLC of Formula: 616-47-7) 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.HPLC of Formula: 616-47-7

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2022,Adel, Khiouani; Hachani, Salah Eddine; Selatnia, Ilhem; Nebbache, Nadia; Makhloufi, Sofiane published an article in Journal of the Indian Chemical Society. The title of the article was 《Correlating the inhibitory action of novel benzimidazole derivatives on mild steel corrosion with DFT-based reactivity descriptors and MD simulations》.Application of 4857-06-1 The author mentioned the following in the article:

The inhibitive action of three novel benzimidazole derivatives namely 2-(2-pyridyl)benzimidazole (B3), 2-bromo-1H-benzimidazole (B2), and 2-chlorobenzimidazole (B1) on mild steel corrosion was investigated using d. functional theory (DFT) approach and mol. dynamics simulations (MD). Global reactivity parameters such as the EHOMO, ELUMO, energy gap (ΔE), global softness (σ), electronegativity (χ), electrophilicity index (ω), global hardness (η) and the fraction of electron transferred from the inhibitor to mild steel surface (ΔN) were calculated and discussed with the help of 3-21 G, 6-31 G, 6-31G++ and 6-G++(d,p) methods. Fukui local reactivity indexes as well as the dual descriptors were calculated, and the obtained results indicates that all inhibitors mols. have several active sites for both electrophilic and nucleophilic attacks. The adsorption of the mols. under investigation on the Fe (110) surface was quantified using mol. dynamics simulation (MD). The obtained binding energy in both non-protonated and protonated from of the concerned benzimidazole derivatives increases as follows: B3 > B2 > B1, which emphasizes the order of the exptl. inhibition effectiveness of the mols. under probe. The formation of bonding and nonbonding interactions in systems of Fe-inhibitors was analyzed by pair correlation function. Our theor. outcomes were found to be well correlated to the exptl. findings earlier reported. In the part of experimental materials, we found many familiar compounds, such as 2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1Application of 4857-06-1)

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.Application of 4857-06-1

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2022,Yuan, Shuai; Han, Yaguang; Xiang, Dong; Wang, Bo; Chen, Yi; Hao, Yangquan published an article in Nanomedicine (New York, NY, United States). The title of the article was 《An injectable hydroxypropyl-β-cyclodextrin cross-linked gelatin-based hydrogel loaded bone mesenchymal stem cell for osteogenic and in vivo bone regeneration of femoral head necrosis》.Application of 530-62-1 The author mentioned the following in the article:

An injectable hydroxypropyl-β-cyclodextrin (HPβCD) crosslinking of gelatin (Gel) based hydrogel was embedded with BMSC in vivo bone regeneration of femoral head necrosis. This HPβCD-Gel hydrogel possesses quick gelation within 6 min; a high-water uptake resulted in faster biodegradation, high swelling, and a 3D porous network that strengthened its mech., surface, and morphol. properties. The results indicated that BMSC showed high cell viability (>90%) during measurement; HPβCD-Gel hydrogels induced BMSC differentiation into osteocytes within 14 days more efficiently than the osteogenic medium. The HPβCD-Gel/BMSC hydrogels that were injected into the necrosis site of the femoral head in the vessels were measured for 2 wk. In addition, the vessel d. and mean vessel diameters increased in the next 2-8 wk followed by increased new bone formation, according to the in vivo anal. Overall, our findings show that this method is a promising strategy for improving femoral head necrosis bone regeneration. After reading the article, we found that the author used Di(1H-imidazol-1-yl)methanone(cas: 530-62-1Application of 530-62-1)

Di(1H-imidazol-1-yl)methanone(cas: 530-62-1) is a peptide coupling reagent,it is used in the synthesis of peptides. Reacts readily with carboxylic acids to form acyl imidazoles; subsequent reaction with amines to form amides goes smoothly.Application of 530-62-1

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2022,Raghu, M. S.; Pradeep Kumar, C. B.; Yogesh Kumar, K.; Prashanth, M. K.; Alshahrani, Mohammad Y.; Ahmad, Irfan; Jain, Ranjana published an article in Bioorganic & Medicinal Chemistry Letters. The title of the article was 《Design, synthesis and molecular docking studies of imidazole and benzimidazole linked ethionamide derivatives as inhibitors of InhA and antituberculosis agents》.Related Products of 7720-39-0 The author mentioned the following in the article:

To explore effective antituberculosis agents, a new class of imidazoles and benzimidazoles linked ethionamide analogs I [R = 1H-imidazol-2-yl, 1-methyl-1H-imidazol-2-yl, 1H-1,3-benzodiazol-2-yl, etc.] were designed and synthesized. The elemental anal., 1H NMR, 13C NMR and mass spectral data were used to characterize all of the novel analogs I. In vitro activity against Mycobacterium tuberculosis (Mtb) H37Rv was assessed for all of the target compounds I. The hydroxy and nitrile moieties on the imidazole ring, as well as the hydroxy and methoxy groups on the benzimidazole ring connected to the ethionamide side chain, were shown to be advantageous. In our cell viability experiment against the Vero cell line, all of the compounds I were non-cytotoxic even at 100μM. To confirm the powerful analogs target identification, their in vitro inhibitory action was investigated on an M. tuberculosis InhA over-expressing (Mtb InhA-OE) strain, which yielded MICs nearly twice those of the Mtb H37Rv strain. Furthermore, the results of mol. docking confirmed the exptl. findings. Addnl., the mols. were evaluated in silico for ADMET and drug similarity features. The exptl. observation enables the newly generated ethionamide derivatives to be attractive candidates for the creation of newer and better anti-TB agents. In the experimental materials used by the author, we found 1H-Imidazol-2-amine(cas: 7720-39-0Related Products of 7720-39-0)

1H-Imidazol-2-amine(cas: 7720-39-0) belongs to anime. Reduction of nitro compounds, RNO2, by hydrogen or other reducing agents produces primary amines cleanly (i.e., without a mixture of products), but the method is mostly used for aromatic amines because of the limited availability of aliphatic nitro compounds. Reduction of nitriles and oximes (R2C=NOH) also yields primary amines.Related Products of 7720-39-0

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Name: 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborateIn 2021 ,《Self-Healable, Recyclable, and Ultrastrong Adhesive Ionogel for Multifunctional Strain Sensor》 was published in ACS Applied Materials & Interfaces. The article was written by Xiang, Shuangfei; Zheng, Feng; Chen, Shuangshuang; Lu, Qinghua. The article contains the following contents:

Flexible electronic materials have aroused significant interest due to the need for flexible electronics in a variety of applications. However, several obstacles such as low mech. properties, interfacial adhesion problems, and nonreusability hinder their rapid development. Here, an ionogel was developed by a one-step photopolymerization of an ionic liquid (IL) with the C=C bond of 1-vinyl-3-butylimidazolium tetrafluoroborate in another ionic liquid solution of 1-butyl-3-methylimidazolium tetrafluoroborate without a chem. crosslinker. The poly(ionic liquid) and the ionic liquid (PIL/IL) were highly compatible and resulted in an extremely uniform, stable, and optically transparent PIL/IL ionogel. In addition, this method also avoided complicated solvent replacement in the preparation processes of common ionogels. Our exptl. and theor. results showed that the reported ionogel integrated excellent mech. properties, ultrastrong adhesive, self-healability, and recyclability. These remarkable advantages were benefited from the strong electrostatic force and other noncovalent bond interactions in the ionogel system. The unique ionogel presented in this study is therefore an ideal candidate material for self-adhesive and reusable wearable electronics.3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6Name: 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. 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. Name: 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Category: imidazoles-derivativesIn 2019 ,《Structural Anomalies in Binary Mixtures of Ionic Liquid [Bmim]BF4 with Water Studied by EPR》 was published in Journal of Physical Chemistry B. The article was written by Ivanov, Mikhail Yu.; Prikhod’ko, Sergey A.; Adonin, Nicolay Yu.; Fedin, Matvey V.. The article contains the following contents:

Ionic liquids (ILs) show a variety of unusual and intriguing properties on a mol. level. Recently, a new type of structural anomalies occurring in neat ILs near their glass transition temperatures (Tg) has been found. In particular, the coexistence of two types of IL environments was observed, one of which progressively suppresses the mol. mobility upon temperature increase within ∼(Tg-60 K) and Tg. In order to clarify the nature of these anomalies, their general characteristics and potential for applications, in this work we investigated the mol. mobility in binary mixtures of IL [Bmim]BF4 with water using ESR spectroscopy and spin probes (stable nitroxides TEMPO-D18, (2,2,6,6-tetramethylpiperidin-1-yl)oxyl, and 14-carbamoyl-7-azadispiro[5.1.5.2]pentadeca-14-ene-7-oxyl). In a series of such mixtures with water content x(H2O) = 0.2-50 wt% we detected similar anomalies to those found in neat IL (x = 0). For x < 2.5 wt% the differences in manifestations of structural anomalies are negligible compared to neat ILs. In the range 2.5 < x < 5 wt% an abrupt partial suppression of anomaly is observed, but further increase of the water content up to x = 50 wt% has no impact on anomaly since, most plausibly, it leads only to the growth of the water-rich domains. Consequently, the observed structural anomalies are rather robust against the presence of water in ILs, which is beneficial for their potential applications. 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: 174501-65-6Category: imidazoles-derivatives) 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. Category: imidazoles-derivatives

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

COA of Formula: C7H7N3In 2020 ,《Surface analysis and interface properties of 2-aminobenzimidazole corrosion inhibitor for brass in chloride solution》 was published in Analytical and Bioanalytical Chemistry. The article was written by Finsgar, Matjaz. The article contains the following contents:

This work presents a corrosion study of 2-aminobenzimidazole (ABI) as a corrosion inhibitor for brass in chloride solution Electrochem., field emission SEM, at. force microscopy, and contact angle measurements showed that ABI mitigates brass corrosion after short-, medium-, and long-term immersion periods. Next, a detailed surface anal. of the ABI adsorbed on the brass surface was performed using attenuated total reflectance Fourier transform IR spectroscopy, XPS, and time-of-flight secondary ion mass spectrometry (ToF-SIMS) techniques. XPS imaging was performed in association with principal component anal. to determine the different phases on the surface. In order to describe the in-depth composition of the ABI surface, an angle-resolved XPS anal. was performed. This anal. was further supported by gas cluster ion beam sputtering to gradually remove the ABI surface layer, and XPS anal. was performed after each sputtering cycle. Finally, TOF-SIMS analyses showed the formation of Cu/Cu2-ABI and Zn-ABI compounds, the 2D distribution of ABI-related compounds, and their thermal stability on the brass surface. The experimental part of the paper was very detailed, including the reaction process of 1H-Benzo[d]imidazol-2-amine(cas: 934-32-7COA of Formula: 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.COA of Formula: C7H7N3

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem