Tag: M.W=150-200

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

Blanco-Zubiaguirre, L. published the artcileTarget and suspect screening of substances liable to migrate from food contact paper and cardboard materials using liquid chromatography-high resolution tandem mass spectrometry, Computed Properties of 121-00-6, the main research area is food contact paper cardboard substance migration LC HRMS; Food contact paper and board materials; Liquid chromatography-high resolution mass spectrometry; Migration; Quantitative target analysis; Suspect screening; Tenax®.

This work describes the anal. of both target and non-target compounds in paper and cardboard materials together with the characterization of their migration to Tenax by means of liquid chromatog. coupled to both low (LC-QqQ) and high resolution tandem mass spectrometry (LC-q-Orbitrap), resp. To this aim, an entire anal. procedure was fully developed and validated for both matrixes: paper/cardboard and Tenax. A total of 97 chems., including photoinitiators, phthalates, biocides, antioxidants, etc., listed by the European Regulation, were found in the materials under study together with other substances not included in this list. Moreover, the majority of annotated substances were present in the simulant, giving evidence of their migration capacity. Migration percentages of 10 photoinitiators, 4 phthalates, bisphenol A, bis-(2-ethylhexyl) adipate, acetyltributyl citrate and caprolactam to Tenax were quantified. Despite not exceeding the established specific migration limit (SML) in any case, benzophenone, 4-phenylbenzophenone and bisphenol A concentrations in some paper and cardboard materials were very close to the SML values established by the EU legislation.

Talanta published new progress about Diffusion. 121-00-6 belongs to class ethers-buliding-blocks, name is 4-Hydroxy-3-tert-butylanisole, and the molecular formula is C11H16O2, Computed Properties of 121-00-6.

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

Gyori, Eniko published the artcileSupercritical CO2 extraction and selective adsorption of aroma materials of selected spice plants in functionalized silica aerogels, Product Details of C11H16O2, the main research area is supercritical CO2 extraction squalene spathulenol adsorption silica aerogel.

Static supercritical fluid extraction has been used to concentrate the aroma materials of common herbs and spices. The technique has provided a higher number of components and cleaner extract than the one-step ethanol maceration. The one-step supercritical fluid extraction of the aroma compounds has been combined with their in situ adsorption in hydrophilic and hydrophobic silica aerogels. The extracts have been analyzed by a GC-MS technique and 55 aroma compounds have been identified. Most of the compounds have been adsorbed in both polar and apolar silica aerogels with no direct connection with the surface polarity. However, previously undetected compounds enriched to an anal. significant level, while others competed with each other for the active sites on the surface. Functionalized silica aerogels can be used as a new type of aroma storage materials and as selective and tuneable adsorbents for the extraction and enrichment of potentially active components from a complex matrix.

Journal of Supercritical Fluids published new progress about Aerogels. 121-00-6 belongs to class ethers-buliding-blocks, name is 4-Hydroxy-3-tert-butylanisole, and the molecular formula is C11H16O2, Product Details of C11H16O2.

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

Morimoto, Koji published the artcileCyclic Hypervalent Iodine-Induced Oxidative Phenol and Aniline Couplings with Phenothiazines, Safety of 4-Hydroxy-3-tert-butylanisole, the main research area is phenothiazineyl phenol chemoselective preparation; phenol phenothiazine cross coupling cyclic hypervalent iodine induced; amine phenothiazinyl chemoselective preparation; phenothiazine aryl amine cross coupling cyclic hypervalent iodine induced.

In this study, cyclic hypervalent iodine-induced metal-free cross-dehydrogenative coupling of phenols/amines with phenothiazines to afford (10H-phenothiazinyl)phenols I [R = 4,5-dimethoxy-2-phenolyl, 6-Br-4-OMe-2-phenolyl, 4-naphthalenolyl, etc.; R1 = H, OMe, Cl, CF3; X = O,S] and (10H-phenothiazinyl)amines II [R2 = N,N-diethyl-4-aniline, N,N-dimethyl-4-aniline, N-ethyl-2-methyl-4-aniline, etc.; R3 = H, Me, Cl, etc.; Y = O,S] was reported. This method afforded selective amination products I and II under mild conditions and in moderate-to-high yields. Aniline amination proceeded efficiently at 20°C, a previously unreported phenomenon.

Organic Letters published new progress about Amination. 121-00-6 belongs to class ethers-buliding-blocks, name is 4-Hydroxy-3-tert-butylanisole, and the molecular formula is C11H16O2, Safety of 4-Hydroxy-3-tert-butylanisole.

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