Author: Jessica.F

Computed Properties of C27H38AuClN2On September 16, 2020 ,《AuI-Catalyzed Hydroalkynylation of Haloalkynes》 was published in Journal of the American Chemical Society. The article was written by Garcia-Fernandez, Pedro D.; Iglesias-Siguenza, Javier; Rivero-Jerez, Paula S.; Diez, Elena; Gomez-Bengoa, Enrique; Fernandez, Rosario; Lassaletta, Jose M.. The article contains the following contents:

The AuI-catalyzed reaction between terminal alkynes and aromatic haloalkynes proceeds through divergent pathways depending on the nature of the catalyst counteranion. Thus, cationic complexes containing strongly basic NHC ligands and noncoordinating anions such as BArF4 catalyze the cis haloalkynylation of the terminal alkyne, whereas introduction of a weakly basic triflate counteranion results in the stereoselective hydroalkynylation of the haloalkyne, yielding haloenyne products in good yields and complete trans selectivity. Exptl. and computational studies suggest that the hydroalkynylation reaction takes place via nucleophilic attack of the terminal alkyne to the C2 carbon of the activated haloalkyne, assisted by a concerted proton abstraction by the triflate, and that the protodeauration is the turnover-limiting step, in agreement with an observed primary kinetic isotope effect. In the part of experimental materials, we found many familiar compounds, such as Chloro{1,3-bis[2,6-bis(1-methylethyl)phenyl]-4,5-dihydroimidazol-2-ylidene}gold(I)(cas: 852445-84-2Computed Properties of C27H38AuClN2)

Chloro{1,3-bis[2,6-bis(1-methylethyl)phenyl]-4,5-dihydroimidazol-2-ylidene}gold(I)(cas: 852445-84-2) belongs to imidazoles.Although other azole heterocycles are ubiquitous in a wide range of biologically active natural products, imidazole rings occur predominantly in the natural amino acid histidine. Computed Properties of C27H38AuClN2 In addition, imidazole rings are part of unnatural cyclic peptides and are used as ester isosteres in peptidomimetic studies.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2019,Frontiers in Chemistry (Lausanne, Switzerland) included an article by Minnick, Jennifer L.; Domyati, Doaa; Ammons, Rachel; Tahsini, Laleh. Related Products of 258278-25-0. The article was titled 《C-X (X = N, O) cross-coupling reactions catalyzed by copper-pincer bis(N-heterocyclic carbene) complexes》. The information in the text is summarized as follows:

The application of these complexes in Ullmann-type C-X (X = N, O) coupling of azoles such as 1H-imidazole, benzimidazole, pyrazole and phenols such as phenol, p-cresol with aryl halides ArI (Ar = Ph, 1-phenylethan-1-one, 2-methylphenyl, etc.) in a relatively short reaction time has been reported. In contrast to other well-defined copper(I) catalysts that require an inert atm. for an efficient C-X coupling, the employed Cu(I)-pincer bis(NHC) complexes provide good to excellent yields in air. The air-assisted reactivity, unlike that in the Sonogashira reaction, is also affected by the base employed and the reaction time. With Cs2CO3 and K2CO3, the oxygen-generated catalyst is more reactive than the catalyst formed under argon in a short reaction time (12 h). However, the difference in reactivity is compromised after a 24 h reaction with K2CO3. The efficient pincer Cu-NHC/O2/Cs2CO3system provides great to excellent cross-coupling yields for electronically diverse aryl iodides and imidazole derivatives The catalyst scope is controlled by a balance between nucleophilicity, coordinating ability, and steric hindrance of aryl halides and N-/O-nucleophiles. In the experiment, the researchers used 1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1H-imidazol-3-ium chloride(cas: 258278-25-0Related Products of 258278-25-0)

1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1H-imidazol-3-ium chloride(cas: 258278-25-0) has been employed in an efficient, one-pot synthesis of N-heterocyclic carbene-allylpalladium complexes.Related Products of 258278-25-0In addition, it can efficiently catalyze the Suzuki-Miyaura coupling of aryl chlorides with aryl boronic acids.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2019,Cellular and molecular gastroenterology and hepatology included an article by Skupsky, Jonathan; Sabui, Subrata; Hwang, Michael; Nakasaki, Manando; Cahalan, Michael D; Said, Hamid M. COA of Formula: C10H16N2O3S. The article was titled 《Biotin Supplementation Ameliorates Murine Colitis by Preventing NF-κB Activation.》. The information in the text is summarized as follows:

BACKGROUND & AIMS: Biotin is a water-soluble vitamin that is indispensable for human health. Biotin deficiency can cause failure-to-thrive, immunodeficiency, alopecia, dermatitis, and conjunctivitis. We previously reported that biotin deficiency also can lead to severe colitis in mice, which is completely reversed with supplementation. Our aim in this study was to determine if high-dose biotin supplementation can provide a therapeutic benefit in a preclinical model for inflammatory bowel disease (IBD) and to identify the molecular mechanism by which this occurs. METHODS: Mice were challenged with dextran sodium sulfate to induce colitis and were treated with 1 mmol/L biotin to induce or maintain remission. Clinical response was monitored by the Disease Activity Index and fecal calprotectin levels. The colon tissue was investigated for histology, length, as well as expression of inflammatory cytokines (interleukin 6, tumor necrosis factor-α, interleukin 1β), intestinal permeability, tight junctions (zonula occludens-1 and claudin-2), and the transcription factor nuclear factor-κB (NF-κB). RESULTS: Biotin therapy led to delayed onset and severity of colitis as well as accelerated healing. There was improvement in the Disease Activity Index, fecal calprotectin levels, colon length, and histology. In addition, biotin-treated mice had reduced expression of inflammatory cytokines, reduced intestinal permeability, and reduced activation of NF-κB. CONCLUSIONS: Oral supplementation with biotin provides benefit for maintenance and induction of remission in the dextran sodium sulfate preclinical model for IBD. Biotin does this by reducing the activation of NF-κB, which prevents the production of inflammatory cytokines and helps maintain the integrity of the intestinal barrier. Clinically, the NF-κB pathway is important in the development of IBD and this finding suggests that biotin may have therapeutic potential for patients with IBD. The results came from multiple reactions, including the reaction of 5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid(cas: 58-85-5COA of Formula: C10H16N2O3S)

5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid(cas: 58-85-5) may be used to elute proteins from avidin/streptavidin resins. It has been used for culturing of oligodendrocytes.COA of Formula: C10H16N2O3S And it has been used for blocking endogenous biotin during immunohistology procedures.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2019,Chemical Engineering Journal (Amsterdam, Netherlands) included an article by Polat, H. Mert; Zeeshan, Muhammad; Uzun, Alper; Keskin, Seda. Application In Synthesis of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate. The article was titled 《Unlocking CO2 separation performance of ionic liquid/CuBTC composites: Combining experiments with molecular simulations》. The information in the text is summarized as follows:

In this work, we propose a computational methodol. based on the state-of-the-art mol. simulations of IL/CuBTC composites composed of ILs having the same cation, 1-n-butyl-3-methylimidazolium ([BMIM]+), and various anions. Using grand canonical Monte Carlo (GCMC) simulations, we predicted CO2, CH4, and N2 uptakes of seven different IL/CuBTC composites and compared the simulation results with our exptl. gas uptake measurements to select the most appropriate force field that best represents the exptl. results. Motivated from the good agreement between experiments and simulations, we applied the same method to estimate the gas adsorption in two new IL/CuBTC composites which have been synthesized and characterized for the first time in this work. Mol. simulations accurately predicted the exptl. gas uptakes of newly synthesized IL/CuBTC composites, validating the transferability of our approach to different types of IL-incorporated CuBTC samples. We also provided a detailed anal. of binary gas mixture separation performances of IL/CuBTC composites and self-diffusion coefficients of gases in the composites performing GCMC and mol. dynamics simulations, resp. Results showed that IL/CuBTC composites have higher CO2/CH4, CO2/N2, and CH4/N2 selectivities than those of CuBTC, demonstrating a broad potential of these composites for CO2 separation from natural gas and flue gas mixtures The combination of experiments and mol. simulations that we described in this study will be useful to efficiently screen various IL/MOF composites to unlock their full potential for gas separation applications. The experimental part of the paper was very detailed, including the reaction process of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6Application In Synthesis of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate)

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 In Synthesis of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

The author of 《A site-selective and stereospecific cascade Suzuki-Miyaura annulation of alkyl 1,2-bisboronic esters and 2,2′-dihalo 1,1′-biaryls》 were Willems, Suzanne; Toupalas, Georgios; Reisenbauer, Julia C.; Morandi, Bill. And the article was published in Chemical Communications (Cambridge, United Kingdom) in 2021. Recommanded Product: 258278-25-0 The author mentioned the following in the article:

A cascade Suzuki-Miyaura cross-coupling gave rise to 9,10-dihydrophenanthrenes I [R1 = n-Pr, n-hexyl, (CH2)2Ph, etc.; R2 = H, 3-Me, 2-F, etc.; R3 = H, 6-Me, 7-F, etc.] was developed. Using biaryls with unsym. substitution-pattern full site-selectivity was observed Furthermore, this cross-coupling of an alkyl 1,2-bisboronic pinacol ester proceeded through the challenging coupling of a secondary boronate with complete stereoretention. The experimental process involved the reaction of 1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1H-imidazol-3-ium chloride(cas: 258278-25-0Recommanded Product: 258278-25-0)

1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydro-1H-imidazol-3-ium chloride(cas: 258278-25-0) has been employed in an efficient, one-pot synthesis of N-heterocyclic carbene-allylpalladium complexes.Recommanded Product: 258278-25-0In addition, it can efficiently catalyze the Suzuki-Miyaura coupling of aryl chlorides with aryl boronic acids.

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2019,Zeitschrift fuer Kristallographie – New Crystal Structures included an article by Xing, Ai-Ping; Zeng, Dai; Zhang, Shu-Ling; Wei, Jun-Jun; Guo, Da-Feng. Computed Properties of C7H7N3. The article was titled 《Crystal structure of 2-((1H-benzo[d]imidazol-2-ylimino)methyl)-4,6-di-tert-butylphenol, C22H27N3O》. The information in the text is summarized as follows:

C22H27N3O, monoclinic, P21/c (number 14), a = 18.4984(4) Å, b = 11.4221(3) Å, c = 9.79600(19) Å, β = 90.9652(19)°, V = 2069.51(8) Å3, Z = 4, Rgt(F) = 0.0605, wRref(F2) = 0.1773, T = 293(2) K. In a typical experiment 2-aminobenzimidazole (1.3315 g, 10 mmol) and 3,5-bis(1,1-dimethylethyl)-2-hydroxy-benzaldehyde (2.3433 g, 10 mmol) were mixed in 25 mL ethanol and refluxed for 3 h. When the solution was cooled to room temperature, a light yellow solid was obtained. Crystallization from methanol at room temperature gave the title compound as colorless crystals of good diffraction quality. The experimental process involved the reaction of 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

The author of 《The First MS-Cleavable, Photo-Thiol-Reactive Cross-Linker for Protein Structural Studies》 were Iacobucci, Claudio; Piotrowski, Christine; Rehkamp, Anne; Ihling, Christian H.; Sinz, Andrea. And the article was published in Journal of the American Society for Mass Spectrometry in 2019. Application In Synthesis of Di(1H-imidazol-1-yl)methanone The author mentioned the following in the article:

Cleavable crosslinkers are gaining increasing importance for chem. crosslinking/mass spectrometry (MS) as they permit a reliable and automated data anal. in structural studies of proteins and protein assemblies. Here, the authors introduce 1,3-diallylurea (DAU) as the first CID-MS/MS-cleavable, photo-thiol-reactive crosslinker. DAU is a com. available, inexpensive reagent that efficiently undergoes an anti-Markovnikov hydrothiolation with cysteine residues in the presence of a radical initiator upon UV-A irradiation Radical cysteine crosslinking proceeds via an orthogonal “”click reaction”” and yields stable alkyl sulfide products. DAU reacts at physiol. pH and crosslinking reactions with peptides, and proteins can be performed at temperatures as low as 4°. The central urea bond is efficiently cleaved upon collisional activation during tandem MS experiments generating characteristic product ions. This improves the reliability of automated crosslink identification. Different radical initiators have been screened for the crosslinking reaction of DAU using the thiol-containing compounds cysteine and glutathione. The authors’ concept has also been exemplified for the biol. relevant proteins bMunc13-2 and retinal guanylyl cyclase-activating protein-2. After reading the article, we found that the author used Di(1H-imidazol-1-yl)methanone(cas: 530-62-1Application In Synthesis of Di(1H-imidazol-1-yl)methanone)

Di(1H-imidazol-1-yl)methanone(cas: 530-62-1) is a coupling agent in the synthesis of dipolar polyamides for nonlinear optical applications and polypeptides. It also used to make β-keto sulfones and sulfoxides, lead sequestering agents, and β-enamino acid derivatives.Application In Synthesis of Di(1H-imidazol-1-yl)methanone

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Sreeja, S.; Anton, Smith A.; Madan, S.; Sunilkumar, D.; Vani, V. published their research in International Journal of Pharmacy and Pharmaceutical Sciences in 2021. The article was titled 《Computational molecular modelling of 2-aminobenzimidazole derivatives: strong successor of hypoglycaemic agent》.Application of 934-32-7 The article contains the following contents:

The present study was aimed to design different analogs of 2-aminobenzimidazole and find the binding ability by Insilico method. Various softwares like Chemsketch, Molinspiration, PASS, and Discovery studio were used to design the proposed derivatives Evaluation of binding activity against different receptors was detected and checked their physicochem. properties for binding. In this study, we designed different analogs of 2-aminobenzimidazole into a ligand having a binding affinity with alpha-glucosidase, Dipeptidyl-peptidase 4 (DPP4), Peroximase proliferator-activated receptor gamma (PPARγ), and Insulin-like growth factor 1 (IGF-1) receptor. The designed ten derivatives showed a significant binding capacity to the concerned receptors. These results pointed that the designed proposed derivatives promising hypoglycemic activity. In the part of experimental materials, we found many familiar compounds, such as 1H-Benzo[d]imidazol-2-amine(cas: 934-32-7Application of 934-32-7)

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 of 934-32-7

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Climova, Alina; Ibrahim, Monica N. G.; Salamahina, Alisa; Savin, Artemii M.; Dukhinova, Marina S.; Barakova, Nadezhda V.; Krivoshapkina, Elena F. published an article in 2021. The article was titled 《Application of extracted β-glucan from oat for β-carotene encapsulation》, and you may find the article in Journal of Food Science and Technology (New Delhi, India).Reference of Di(1H-imidazol-1-yl)methanone The information in the text is summarized as follows:

The cell walls of cereals are rich sources of polysaccharide β-glucan. In this study, the β-glucan was extracted from oat bran using the hot-water extraction method and dried in a pure powder form. The concentration of the β-glucan in the extract was determined using the L-cysteine sulfuric acid method. The results showed that the yield of β-glucan using the hot-water extraction method is the highest compared to its yield achieved by enzymic, acid, and alk. methods. In this paper, the usage of the β-glucan as a coating material for a water-insoluble carotenoid is considered. This study demonstrates for the first time the encapsulation of β-carotene with modified octanoic acid β-glucan. It implements to obtain a stable encapsulated polysaccharide-carotenoid system, which has been studied by a set of physicochem. methods and a cytotoxic anal. was performed on the HCT-116 cell line. The SEM image of the resulting encapsulated system is perfectly correlated with the DLS data, which has determined the size of MG capsules at 200 nm. The cytotoxic anal. demonstrates that the cell viability was more than 70%, which indicates its potential using in the food industry. The experimental process involved the reaction of Di(1H-imidazol-1-yl)methanone(cas: 530-62-1Reference of Di(1H-imidazol-1-yl)methanone)

Di(1H-imidazol-1-yl)methanone(cas: 530-62-1) is a coupling agent in the synthesis of dipolar polyamides for nonlinear optical applications and polypeptides. It also used to make β-keto sulfones and sulfoxides, lead sequestering agents, and β-enamino acid derivatives.Reference of Di(1H-imidazol-1-yl)methanone

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Zadeh, Elnaz Ebrahim; Vahabpour, Rouhollah; Beirami, Amirreza Dowlati; Hajimahdi, Zahra; Zarghi, Afshin published an article in 2021. The article was titled 《Novel 4-Oxo-4,10-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxylic Acid Derivatives as HIV-1 Integrase Inhibitors: Synthesis, Docking Studies, Molecular Dynamics Simulation and Biological Activities》, and you may find the article in Medicinal Chemistry (Sharjah, United Arab Emirates).Application of 934-32-7 The information in the text is summarized as follows:

HIV-1 integrase (IN) has been considered as an important target for the development of novel anti-HIV-1 drugs. The aim of this study was to design novel groups of HIV IN inhibitors. In this study, we presented a novel series of 4-oxo-4,10-dihydrobenzo[4,5]imidazo[1,2- a]pyrimidine-3-carboxylic acid derivatives by structural modification of N-arylindole β-diketoacids as a well-known group of IN inhibitors. Based on in-vitro anti-HIV-1 activity in a cell-based assay, compounds 5, 6a and 6k displayed moderate to good inhibitory activity with EC50 values of 4.14, 1.68 and 0.8 μM, resp. However, integrase inhibition assay showed that most of the analogs did not have significant effects against integrase enzyme except compound 5 with an IC50 value of 45 μM. Our results indicated that compound 6k was the best one among synthesized compounds with an EC50 of 0.8 μM and SI of 175. Docking and mol. dynamics simulation studies were also performed to provide some insights into the probable mechanism of tested compounds These findings suggest that 4-oxo-4,10-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidine-3- carboxylic acid derivatives may consider as promising lead compounds for the development of new anti-HIV-1 drugs. In addition to this study using 1H-Benzo[d]imidazol-2-amine, there are many other studies that have used 1H-Benzo[d]imidazol-2-amine(cas: 934-32-7Application of 934-32-7) was used in this study.

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 of 934-32-7

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem