Tag: M.W=150-200

Palav, Amey published the artcileNCBSI/KI: A Reagent System for Iodination of Aromatics through In Situ Generation of I-Cl, Application In Synthesis of 93-04-9, the publication is Journal of Organic Chemistry (2021), 86(17), 12467-12474, database is CAplus and MEDLINE.

In-situ iodine monochloride (I-Cl) generation followed by iodination of aromatics using NCBSI/KI system was developed. The NCBSI reagent required no activation due to longer bond length, lower bond dissociation energy, and higher absolute charge d. on nitrogen. The system was adequate for mono- and diiodination of a wide range of moderate to highly activated arenes with good yield and purity. Moreover, the precursor N-(benzenesulfonyl)benzenesulfonamide was recovered and transformed to NCBSI and made the protocol eco-friendly and cost-effective.

Journal of Organic Chemistry published new progress about 93-04-9. 93-04-9 belongs to ethers-buliding-blocks, auxiliary class Naphthalene,Ether, name is 2-Methoxynaphthalene, and the molecular formula is C11H10O, Application In Synthesis of 93-04-9.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Subagyono, Rr dirgarini j. n. published the artcilePyrolysis of fast growing wood Macaranga gigantea: Product characterisation and kinetic study, Formula: C9H10O4, the publication is Fuel (2022), 123182, database is CAplus.

Fast-growing wood Macaranga gigantea has been pyrolyzed and its pyrolysis products have been characterized and their formation kinetics studied. Pyrolysis of M. gigantea wood was carried out by varying the temperature and time of pyrolysis to determine the effect of these two parameters on product yields and product characteristics. In general, an increase in pyrolysis temperature and time increased the yield of liquid and gas products, the concentration of cellulose, hemicellulose and lignin-derived compounds, but decreased the biochar yield. The organic phase liquid pyrolysis products mainly contained phenolic compounds and their derivatives, eugenols, furans, aldehydes and ketones. Fourier-transform IR spectroscopy and pyrolysis-gas chromatog.-mass spectrometry analyses of biochar showed that thermal decomposition of M. gigantea required temperatures higher than 300°C to optimize thermal decomposition and carbonization of lignin, cellulose and hemicellulose. The concentration of phenols and benzenediols in biochar decreased with an increase in pyrolysis temperature M. gigantea pyrolysis kinetics studies showed that wood pyrolysis occurred through four main stages with activation energy (Eα) values, based on calculations by the Friedman and Kissinger-Akahira-Sunose methods, of 28.1-99.0 kJ/mol and 35.6-104.9 kJ/mol, resp. The spectra produced by thermogravimetric analyzer coupled with a Fourier-transform IR spectroscopy showed that H₂O and CO₂ were produced during pyrolysis and the volatile compounds produced were predominantly phenolic compounds, in accord with characterization results of the liquid products by gas chromatog.-mass spectrometry and NMR spectroscopy.

Fuel published new progress about 134-96-3. 134-96-3 belongs to ethers-buliding-blocks, auxiliary class Immunology/Inflammation,COX,Natural product, name is 4-Hydroxy-3,5-dimethoxybenzaldehyde, and the molecular formula is C8H11NO, Formula: C9H10O4.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Shimizu, Ken-ichi published the artcileSilica-Supported Silver Nanoparticles with Surface Oxygen Species as a Reusable Catalyst for Alkylation of Arenes, COA of Formula: C10H14O, the publication is ChemCatChem (2010), 2(1), 84-91, database is CAplus.

A series of silica-supported silver catalysts with various Ag loading (3-30 wt %) and different treatment (oxidation and subsequent reduction by H₂) were prepared, and their local structures were characterized by extended x-ray absorption fine structure (EXAFS) anal. In oxidized catalysts, silver were mainly present as small nanoparticles with surface oxygen atoms, and the number of surface oxygen atoms decreased with increased silver loading. The H₂ reduction of these samples resulted in a removal of the surface oxygen atoms. The structure-activity relationship was studied for the alkylation of anisole with benzyl alc. and styrene. Ag^I oxide, Ag^I ion, bulk silver metal, and silica-supported silver nanoparticles were non-active species. In contrast, silica-supported silver nanoparticles with the surface oxygen atoms acted as an effective heterogeneous catalyst for the alkylation of arenes with alcs. and styrenes. Kinetic studies in alkylation of anisole with alcs. showed that the cleavage of the α-C-H bond of alc. was the rate-limiting step. It is proposed that the surface oxygen adjacent to the silver surface atoms plays an important role in the dissociation of the α-C-H bond.

ChemCatChem published new progress about 2944-47-0. 2944-47-0 belongs to ethers-buliding-blocks, auxiliary class Benzene,Ether, name is 2-Isopropylanisole, and the molecular formula is C9H9NO6S, COA of Formula: C10H14O.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Hirano, Masao published the artcileSelective aromatic chlorination of activated arenes with sodium chlorite, (salen)manganese(III) complex, and alumina in dichloromethane, HPLC of Formula: 622-86-6, the main research area is phenoxyl alkyl chlorination salen manganese catalyst.

The reaction of alkyl Ph ethers with sodiumchlorite indichloromethane in the presence of a (salen) manganese(III) complex and alumina preloaded with a small amount of water afforded monochlorination products with unusually high para selectivities under mild conditions. The NaClO2-based biphasic system can also be successfully used for the regioselective monochlorination of substituted anisoles and polymethyoxybenzenes.

Canadian Journal of Chemistry published new progress about Catalysts. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, HPLC of Formula: 622-86-6.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Kida, Motoki published the artcileSpherand complexes with Li+ and Na+ ions in the gas phase: encapsulation structure and characteristic unimolecular dissociation, Quality Control of 127972-00-3, the main research area is lithium sodium Spherand complex formation DFT calculation.

The authors investigated the complexes of Cram’s hexa(p-anisole) spherands (SPR, 1) with Li+ and Na+ ions (1·Li+ and 1·Na+) isolated in the gas phase. Despite the small conformational difference between 1·Li+ and 1·Na+ owing to the rigid framework of 1, UV photodissociation (UVPD) spectroscopy under cryogenic (~10 K) conditions yielded clearly distinguishable absorption edges: ~34,000 and ~34,500 cm-1 for 1·Li+ and 1·Na+, resp. The spectral assignment and the preorganization characteristics of the host mol. were compared with those of dibenzo-18-crown-6-ether (DB18C6) complexes, which have more flexible frameworks. Also, the authors revealed the characteristic unimol. dissociation of the 1·Li+ complex using UVPD and collision-induced dissociation (CID); the formation of fragment ions with dibenzofuran moieties was detected. This dissociation pattern was ascribed to the efficient release of di-Me ether mol.(s) from the 1·Li+ complex, which is characteristic of the cyclic skeleton formed with six methoxy groups in the SPR.

Physical Chemistry Chemical Physics published new progress about Conformers. 127972-00-3 belongs to class ethers-buliding-blocks, name is 2-Methoxy-5-methylphenylboronic acid, and the molecular formula is C8H11BO3, Quality Control of 127972-00-3.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Heeres, Jan published the artcileAntimycotic imidazoles. 3. Synthesis and antimycotic properties of 1-[2-(aryloxyalkyl)-2-phenylethyl]-1H-imidazoles, Application of (2-Chloroethoxy)benzene, the main research area is antimycotic phenoxyalkylimidazole; imidazole phenoxyalkyl antimycotic; fungicide phenoxyalkylimidazole; bactericide phenoxyalkylimidazole.

The title compounds (I, Rn = 2,4-Cl2; R1n = H, 2-, 4-Cl, 2-, 4-Br, 4-F, 4-MeO, 2,4-Cl2; m = 2, 3) were prepared in 28-81% yields from 2,4-Cl2C6H3CH2CN via successive alkylation with Cl(CH2)mC6H5-nR1n, conversion into the corresponding esters 2,4-Cl2C6H3CH(CO2Me)(CH2)mOC6H5-nR1n, and NaBH4-LiI reduction to 2,4-Cl2C6H3CH(CH2OH)(CH2)mOC6H5-nR1n. These alcs. were mesylated and the products refluxed with imidazole in DMF to yield I. To prepare I (Rn = 4-Cl, -Br, 2,4-Cl2; R1n = 2-, 4-Cl, 4-Br, 2,4-Cl2, m = 1), R1nC6H5-nOH were alkylated with RnC6H5-nCOCH2Br in refluxing acetone containing K2CO3 to give RnC6H5-nCOCH2OC6H5-nR1n which were methylenated with Ph3P+C-H2 to give RnC6H5-nC(:CH2)CH2OC6H5-nR1n. Hydroboration, then oxidation gave the corresponding RnC6H5-nCH(CH2OH)CH2OC6H5-nR1n which were mesylated and the products treated with imidazole as above. I, structurally related to Miconazole, were active in vitro against dermatophytes, yeasts, other fungi, and gram-pos. bacteria. Some were also active in vivo against Candida albicans.

Journal of Medicinal Chemistry published new progress about Fungicides. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Application of (2-Chloroethoxy)benzene.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Ellison, Robert A. published the artcileComplexation as a factor in metalation reactions. Metalation of 1-methoxy-2-phenoxyethane, Recommanded Product: (2-Chloroethoxy)benzene, the main research area is lithiation anisole methoxyphenoxyethane; chelation metalation aryl.

The effect of side-chain chelation on the metalation rate of aryl rings by BuLi was determined by allowing anisole and MeOCH2CH2OPh (MPE) to compete for excess base. The ratio of MPE to anisole metalation was 13.9:1 and 14.4:1 in ether and hexane, resp. MPE gave PhOH and PhOCH:CH2 as by-products. Labeling experiments showed the PhOH arose from both inter- and intramol. routes. Evidence for a 2:1 complex between BuLi and MPE was presented.

Journal of Organic Chemistry published new progress about Metalation. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Recommanded Product: (2-Chloroethoxy)benzene.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Graves, Alan P. published the artcileRescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing, Related Products of ethers-buliding-blocks, the main research area is protein ligand docking mol mechanics generalized Born surface area; virtual screening rescoring ligand crystal structure protein conformation.

Mol. docking computationally screens thousands to millions of organic mols. against protein structures, looking for those with complementary fits. Many approximations are made, often resulting in low “”hit rates.””. A strategy to overcome these approximations is to rescore top-ranked docked mols. using a better but slower method. One such is afforded by mol. mechanics-generalized Born surface area (MM-GBSA) techniques. These more phys. realistic methods have improved models for solvation and electrostatic interactions and conformational change compared to most docking programs. To investigate MM-GBSA rescoring, the authors reranked docking hit lists in three small buried sites: a hydrophobic cavity that binds apolar ligands, a slightly polar cavity that binds aryl and hydrogen-bonding ligands, and an anionic cavity that binds cationic ligands. These sites are simple; consequently, incorrect predictions can be attributed to particular errors in the method, and many likely ligands may actually be tested. In retrospective calculations, MM-GBSA techniques with binding-site minimization better distinguished the known ligands for each cavity from the known decoys compared to the docking calculation alone. This encouraged us to test rescoring prospectively on mols. that ranked poorly by docking but that ranked well when rescored by MM-GBSA. A total of 33 mols. highly ranked by MM-GBSA for the three cavities were tested exptl. Of these, 23 were observed to bind-these are docking false negatives rescued by rescoring. The 10 remaining mols. are true negatives by docking and false positives by MM-GBSA. X-ray crystal structures were determined for 21 of these 23 mols. In many cases, the geometry prediction by MM-GBSA improved the initial docking pose and more closely resembled the crystallog. result; yet in several cases, the rescored geometry failed to capture large conformational changes in the protein. Intriguingly, rescoring not only rescued docking false positives, but also introduced several new false positives into the top-ranking mols. The authors consider the origins of the successes and failures in MM-GBSA rescoring in these model cavity sites and the prospects for rescoring in biol. relevant targets.

Journal of Molecular Biology published new progress about Algorithm. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Related Products of ethers-buliding-blocks.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Xue, Wendong published the artcileResearch on the Comprehensive Evaluation Method for the Automatic Recognition of Raman Spectrum under Multidimensional Constraint, HPLC of Formula: 121-00-6, the main research area is Raman comprehensive evaluation automatic recognition multidimensional constraint.

Raman spectrum contains abundant substance information with fingerprint characteristics. Due to the huge variety of substances and their complex characteristic information, it is difficult to recognize the Raman spectrum accurately. Starting from dimensions like the Raman shift, the relative peak intensity, and the overall hit ratio of characteristic peaks, the authors the characteristics in the Raman spectrum were extracted and recognized, and these characteristics were analyzed from local and global perspectives and then a comprehensive evaluation method proposed for the recognition of Raman spectrum from the data fusion of the recognition results under multidimensional constraint. Based on the common spectrum database of the normal Raman and surface-enhanced Raman of thousands of substances, the authors analyzed the performance of the evaluation method. Even for the identification of spectra from instruments of low tech. specifications, the automatic recognition rate of the sample can reach 98% and above, a great improvement compared with that of the common identification algorithms, which proves the effectiveness of the comprehensive evaluation method under multidimensional constraint.

Analytical Chemistry (Washington, DC, United States) published new progress about Algorithm. 121-00-6 belongs to class ethers-buliding-blocks, name is 4-Hydroxy-3-tert-butylanisole, and the molecular formula is C11H16O2, HPLC of Formula: 121-00-6.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Bogolubsky, Andrey V. published the artcileAn Old Story in the Parallel Synthesis World: An Approach to Hydantoin Libraries, Safety of (2-Chloroethoxy)benzene, the main research area is hydantoin compound combinatorial synthesis Aurora kinase A inhibitor; 2,2,2-trifluoroethylcarbamates; amino esters; condensation; kinase inhibitors; nitrogen heterocycles.

An approach to the parallel synthesis of hydantoin libraries by reaction of in situ generated 2,2,2-trifluoroethylcarbamates and α-amino esters was developed. To demonstrate utility of the method, a library of 1158 hydantoins designed according to the lead-likeness criteria (MW 200-350, cLogP 1-3) was prepared The success rate of the method was analyzed as a function of physicochem. parameters of the products, and it was found that the method can be considered as a tool for lead-oriented synthesis. A hydantoin-bearing submicromolar primary hit acting as an Aurora kinase A inhibitor was discovered with a combination of rational design, parallel synthesis using the procedures developed, in silico and in vitro screenings.

ACS Combinatorial Science published new progress about Amidation. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Safety of (2-Chloroethoxy)benzene.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem