Month: October 2022

《Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-chlorophenyl)-5-cyclopropyl-1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide》 was published in Acta Crystallographica, Section E: Crystallographic Communications in 2020. These research results belong to Pokhodylo, Nazariy; Slyvka, Yurii; Pavlyuk, Volodymyr. Computed Properties of C7H6N4O The article mentions the following:

The title compound, C19H17ClN4O2, was obtained via a two-step synthesis involving the enol-mediated click Dimroth reaction of 4-azidoanisole with Me 3-cyclopropyl-3-oxopropanoate leading to the 5-cyclopropyl-1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxylic acid and subsequent acid amidation with 4-chloroaniline by 1,1′-carbonyldiimidazole (CDI). It crystallizes in space group P21/n, with one mol. in the asym. unit. In the extended structure, two mols. arranged in a near coplanar fashion relative to the triazole ring planes are interconnected by N-H···N and C-H···N hydrogen bonds into a homodimer. The formation of dimers is a consequence of the above interaction and the edge-to-face stacking of aromatic rings, which are turned by 58.0 (3)° relative to each other. The dimers are linked by C-H···O interactions into ribbons. DFT calculations demonstrate that the frontier MOs are well separated in energy and the HOMO is largely localized on the 4-chlorophenyl amide motif while the LUMO is associated with aryltriazole grouping. A Hirshfeld surface anal. was performed to further analyze the intermol. interactions. After reading the article, we found that the author used Di(1H-imidazol-1-yl)methanone(cas: 530-62-1Computed Properties of C7H6N4O)

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.Computed Properties of C7H6N4O

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2019,Journal of Materials Chemistry A: Materials for Energy and Sustainability included an article by Ying, Wen; Hou, Quangang; Chen, Danke; Guo, Yi; Li, Zhuoyi; Zhang, Jun; Yan, Youguo; Peng, Xinsheng. Synthetic Route of C8H15BF4N2. The article was titled 《Electrical field facilitates selective transport of CO2 through a laminated MoS2 supported ionic liquid membrane》. The information in the text is summarized as follows:

Ionic liquid (IL), a neutral assembly of charged ions, is a potential material for CO2 capture and storage. The practicality of IL can be improved by confining it into porous substrates and nanopores, which will further enhance the performance of IL by changing its structure. Addnl., an external elec. field (EEF) should also affect the IL structure through its charged components. In this work, an EEF is applied on a MoS2 supported ionic liquid membrane (MoS2-SILM) to selectively facilitate CO2 transport by the dual effect of MoS2 nanochannel and EEF. The redistribution of nanoconfined IL under an EEF resulted in the increase in free volume of IL and decrease in anion-cation interactions, which led to the enhancement of CO2 solubility and diffusion, and further, the permeance. Compared with the MoS2-SILM without an EEF, the CO2 permeance was enhanced from 89-200 GPU, and the selectivity of CO2/H2, CO2/CH4 and CO2/N2 was also enlarged 2-3 times. An interesting phenomenon was the asym. CO2 separation performance affected by the CO2 adsorbed on MoS2 nanosheets under a pos. and neg. EEF, which may establish a new strategy to design high-performance gas separation membranes. The results came from multiple reactions, including the reaction of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6Synthetic Route of C8H15BF4N2)

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. Synthetic Route of C8H15BF4N2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Kumar, Ravinder; Mathur, Pavan published an article on February 5 ,2015. The article was titled 《Oxidation of phenyl propyne catalyzed by copper(II) complexes of a benzimidazolyl Schiff base ligand: Effect of acid/base, oxidant, surfactant and morphology》, and you may find the article in Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy.SDS of cas: 53332-79-9 The information in the text is summarized as follows:

Copper(II) complexes, Cu(L)X (X = Cl-, NO3-, NCS-) with a new N-substituted benzimidazole Schiff base ligand (HL) derived from 2-hydroxy-1-naphthaldehyde and N-methyl-2-(aminomethyl)benzimidazole, were used as catalyst for the oxidation of 1-phenylpropyne. The oxidation is carried out under mild conditions using stoichiometric amounts of oxidant and catalytic amounts of Cu(II) complex as catalyst. Effect of acid/base, oxidant, morphol. and surfactant was studied. Two major products of 1-phenylpropyne oxidation are the α-diketonic product, PhCOCOMe, and a terminal aldehyde, PhCCCHO. Diketone is the major product under acidic conditions while aldehyde formation is highest under basic conditions. The maximum conversion is found with the NO3- bound complex. GC-MS was used to find the percentage yields of products. SEM and PXRD of the reused complexes as catalyst suggest that morphol. affects the catalytic efficiency. In the experiment, the researchers used [(1-Methyl-1H-benzimidazol-2-yl)methyl]amine dihydrochloride(cas: 53332-79-9SDS of cas: 53332-79-9)

[(1-Methyl-1H-benzimidazol-2-yl)methyl]amine dihydrochloride(cas: 53332-79-9) 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. SDS of cas: 53332-79-9 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,Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy included an article by Tekuri, Venkatadri; Sahoo, Suban K.; Trivedi, Darshak R.. Recommanded Product: 934-32-7. The article was titled 《Hg2+ induced hydrolysis of thiazole amine based Schiff base: Colorimetric and fluorogenic chemodosimeter for Hg2+ ions in an aqueous medium》. The information in the text is summarized as follows:

Simple pyrene-based chemosensors 1 to 3, were synthesized from pyrene-1-carboxaldehyde and they were characterized using various spectroscopic techniques like UV-Vis, FT-IR, Mass, 1H NMR and 13C NMR. Among synthesized receptors, the receptor 1 shows high selectivity towards Hg2+ ions. Further, the high selectivity of receptor 1 towards Hg2+ ions in the presence of various other interfering metal ions like Ni2+, Zn2+, Mn2+, Co2+, Cu2+, Cr3+, Fe3+, Al3+, Ag+, Fe2+, Cd2+, Mg2+, Pb2+, Ca2+, Na+, K+ was confirmed by UV-Vis and fluorescence methods. The detection limit for Hg2+ ions was found to be 0.270 μM. The chemodosimetric irreversible hydrolysis of the receptor 1 in the presence of Hg2+ was studied by UV/Vis, fluorescence, FT-IR, LC-MS, 1H NMR and theor. DFT study. Further, the real life applications of receptor 1 for the determination of Hg2+ ions were demonstrated by UV-Vis method. The results came from multiple reactions, including the reaction of 1H-Benzo[d]imidazol-2-amine(cas: 934-32-7Recommanded Product: 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.Recommanded Product: 934-32-7

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

《A combination of FTIR and DFT to study the microscopic structure and hydrogen-bonding interaction properties of the [BMIM][BF4] and water》 was published in Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy in 2020. These research results belong to Zheng, Yan-Zhen; Zhou, Yu; Deng, Geng; Guo, Rui; Chen, Da-Fu. Quality Control of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate The article mentions the following:

The structure and hydrogen-bond interaction property of water and a model ionic liquid (IL): 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]) were studied using the combination of Fourier transform IR spectroscopy and d. functional theory calculations The O-D stretching vibration region of the deuterated water was an area of special focus. Excess IR spectroscopy with enhanced resolution was applied to analyze the original IR spectra of v(O-D). It is found that: (1) [BMIM][BF4] forms stable hydrogen-bonds with water in the mixture (2) The hydrogen-bonds are weak strength, closed shell and electrostatic dominant interactions. The preferred interaction site of [BMIM]+ cation is the hydrogen atom at the C2. (3) Cage hexamer water, cyclic tetramer water, cyclic trimer water, ion cluster-water complex, ion pair-water, and anion-water complexes are identified in the mixture When the mole fraction of D2O (x(D2O)) is larger than 0.9, ion cluster and ion pair were broken apart into individual cations and anions. The cage hexamer water, cyclic tetramer water, and cyclic trimer water disappear at x(D2O) < 0.8, 0.5, and 0.3, resp. HDO formed by H/D isotope exchange was detected when x(D2O) is less than 0.3. In the part of experimental materials, we found many familiar compounds, such as 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6Quality Control 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. Quality Control of 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Rakhmonova, Dilnoza; Kadirova, Zukhra; Torambetov, Batirbay; Kadirova, Shakhnoza; Ashurov, Jamshid; Shishkina, Svitlana published an article in Acta Crystallographica, Section E: Crystallographic Communications. The title of the article was 《The molecular and crystal structures of 2-(3-hydroxypropyl)benzimidazole and its nitrate salt》.Reference of 3-(1H-Benzo[d]imidazol-2-yl)propan-1-ol The author mentioned the following in the article:

2-(3-Hydroxypropyl)-1H-benzimidazole, C10H12N2O, which has potential biol. activity, can be used as a ligand for complexation with metals. This compound is an electron donor, due to the lone pair of the nitrogen atom in the imidazole ring. This nitrogen atom also acts as a proton acceptor. In the crystalline phase, the nitrate salt, namely, 2-(3-hydroxypropyl)-1H-benzimidazol-3-ium nitrate, C10H13N2O+·NO3-, has been studied. The protonation of the 2-(3-hydroxypropyl)benzimidazole unit results in significant delocalization of the electron d. within the imidazole ring. The salt formation leads to variations in the intermol. interactions, which were studied by anal. of the Hirshfeld surfaces and two-dimensional fingerprint plots.3-(1H-Benzo[d]imidazol-2-yl)propan-1-ol(cas: 2403-66-9Reference of 3-(1H-Benzo[d]imidazol-2-yl)propan-1-ol) was used in this study.

3-(1H-Benzo[d]imidazol-2-yl)propan-1-ol(cas: 2403-66-9) belongs to imidazoles.Imidazole rings are part of unnatural cyclic peptides and are used as ester isosteres in peptidomimetic studies.
However, the application of imidazoles is not limited to the field of peptides and peptidomimetics. Reference of 3-(1H-Benzo[d]imidazol-2-yl)propan-1-ol

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

The author of 《Dioxothietanylation of heterocycles 2*. Imidazoles and benzimidazoles》 were Makarova, Nadezhda N.; Klen, Elena E.; Khaliullin, Ferkat A.. And the article was published in Chemistry of Heterocyclic Compounds (New York, NY, United States) in 2019. Synthetic Route of C7H5ClN2 The author mentioned the following in the article:

The 1-(1,1-dioxidothietan-3-yl)-1H-benzimidazoles I (R = H, Cl, CH3, C6H5CH2, CH3S, CH3CH2S) and 1-(1,1-dioxidothietan-3-yl)-1H-imidazoles II (R1 = H, CH3; R2 = H, NO2) were synthesized in the reaction of 3,5-dibromo-1-(1,1-dioxidothietan-3-yl)-1H-1,2,4-triazole with the sodium salts of benzimidazoles III and imidazoles IV. The reaction involves addition of azoles to thiete 1,1-dioxide formed in situ, which acts as a Michael acceptor. The effect of pKa values of benzimidazoles III and imidazoles IV on their reactivity is shown. 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

《Molecular-level electrochemical doping for fine discrimination of volatile organic compounds in organic chemiresistors》 was written by Kwon, Sooncheol; Pak, Yusin; Kim, Bongseong; Park, Byoungwook; Kim, Jehan; Kim, Geunjin; Jo, Yong-Ryun; Limbu, Saurav; Stewart, Katherine; Kim, Hyeonghun; Kim, Bong-Joong; Jang, Soo-Young; Kang, Hongkyu; Min, Jung-Wook; Kim, Ji-Seon; Jung, Gun Young; Lee, Kwanghee. Electric Literature of C4H6N2 And the article was included in Journal of Materials Chemistry A: Materials for Energy and Sustainability in 2020. The article conveys some information:

Printable organic sensors fabricated from solution-processed π-conjugated polymers (π-CPs) are promising candidates to detect volatile organic compounds (VOCs) due to the intriguing phys., chem. and electronic properties of π-CPs. These devices, often termed organic chemiresistors, require good sensing capabilities to transduce stimuli from specific VOCs at low concentrations into anal. elec. signals. However, discriminating such VOCs using organic chemiresistors proved very challenging. Herein, the authors report that the mol.-level electrochem. doping of π-CPs with solid-state ionic liquids (SILs) significantly improves their elec. conductivity (~10-1 S cm-1) and selective VOC interactions, which can be manipulated through different π-CPs:SIL blend ratios. These characteristics enable the fine discrimination of VOCs at concentrations in the parts-per-billion (ppb) range under low power consumption (<0.1 μW) and room temperature conditions. The authors′ result provides a new opportunity for developing highly sensitive and selective VOC monitoring platform technologies that are printable on large-area, wearable, flexible and transparent substrates. The experimental process involved the reaction of 1-Methyl-1H-imidazole(cas: 616-47-7Electric Literature of 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.Electric Literature of C4H6N2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Srivastava, Shivansh; Mahor, Alok; Singh, Gyanendra; Bansal, Kuldeep; Singh, Prem Prakash; Gupta, Rishikesh; Dutt, Rohit; Alanazi, Amer M.; Khan, Azmat Ali; Kesharwani, Prashant published their research in Journal of Pharmaceutical Sciences (Philadelphia, PA, United States) in 2021. The article was titled 《Formulation Development, In Vitro and In Vivo Evaluation of Topical Hydrogel Formulation of Econazole Nitrate-Loaded β-Cyclodextrin Nanosponges》.Recommanded Product: Di(1H-imidazol-1-yl)methanone The article contains the following contents:

Econazole nitrate, an antifungal drug used in the handling of skin ailments, is com. not efficient as these ailments typically require a more elevated concentration of the drug to offer an effective pharmacol. retort. Like so, it is proposed to assess the effectiveness of the topical hydrogel of econazole-loaded nanosponge in the management of skin ailment(s). Econazole nitrate-laden β-cyclodextrin nanosponges were developed by employing the melt method using β-cyclodextrin as the organic polymer and N,N-carbonyldiimidazole as the crosslinker. The critical factors disturbing the quality of the formulation were uniquely identified by the Ishikawa diagram, and they were optimized by the statistical experiment design concept. β-cyclodextrin loaded nanosponges were uniquely designed using the Placket-Burman approach and optimized utilizing the Box-Behnken method. The optimized nanosponges (EN-CDN) were 421.37 ± 6.19 nm in size with an entrapment efficiency of 70.13% ± 5.73%. The topical hydrogel of nanosponges (EN-TG) was prepared using carbopol 934 and pyrrolidone as permeation enhancers. In vitro skin permeation studies affirmed the improved transport crosswise the goatskin for topical hydrogel in comparison to the marketed product. EN-TG was able to control the fungal infection in the selected animal model in comparison to the marketed preparation Stability studies reported favorably that nanogel remained stable under normal and accelerated settings. In the experimental materials used by the author, we found Di(1H-imidazol-1-yl)methanone(cas: 530-62-1Recommanded Product: Di(1H-imidazol-1-yl)methanone)

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.Recommanded Product: Di(1H-imidazol-1-yl)methanone

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

In 2018,Ghanbarimasir, Zahra; Bekhradnia, Ahmadreza; Morteza-Semnani, Katayoun; Rafiei, Alireza; Razzaghi-Asl, Nima; Kardan, Mostafa published 《Design, synthesis, biological assessment and molecular docking studies of new 2-aminoimidazole-quinoxaline hybrids as potential anticancer agents》.Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy published the findings.HPLC of Formula: 7720-39-0 The information in the text is summarized as follows:

In a search for novel antiproliferative agents, a series of quinoxaline derivatives containing 2-aminoimidazole (8a-8x) were designed and synthesized. The structures of synthesized compounds were confirmed by IR, 1H NMR, 13C NMR, Mass Spectroscopy and analyzed using HSQC, COSY, ROESY, HMBC techniques. The anticancer activity of all derivatives were evaluated for colon cancer and breast cancer cell lines by the MTT assay and acridine orange/ethidium bromide double staining method. The anti-cancer effect in human colon cancer (HCT-116) and breast cancer (MCF-7) cell lines exhibited that compounds 8a, 8s, 8t, 8w, 8x appeared as potent antiproliferative agents and especially inhibited the human colon cancer cell proliferation with percentage of inhibition by over 50%. The most active compound was (E)-4-phenyl-1-((quinoxalin-2-ylmethylene)amino)-1H-imidazol-2-amine (8a) with the highest inhibition for MCF-7 (83.3%) and HCT-116 (70%) cell lines after 48 and 24 h, resp. Mol. docking studies of these derivatives within c-kit active site as a validated target might be suggested them as appropriate candidates for further efforts toward more potent anticancer compounds After reading the article, we found that the author used 1H-Imidazol-2-amine(cas: 7720-39-0HPLC of Formula: 7720-39-0)

1H-Imidazol-2-amine(cas: 7720-39-0) belongs to anime. Examples of direct uses of amines and their salts are as corrosion inhibitors in boilers and in lubricating oils (morpholine), as antioxidants for rubber and roofing asphalt (diarylamines), as stabilizers for cellulose nitrate explosives (diphenylamine), as protectants against damage from gamma radiation (diarylamines), as developers in photography (aromatic diamines), as flotation agents in mining, as anticling and waterproofing agents for textiles, as fabric softeners, in paper coating, and for solubilizing herbicides.HPLC of Formula: 7720-39-0

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem