Month: December 2022

Donovan, William H. published the artcileUsing theoretical descriptions in structure activity relationships: retention indexes of sulfur vesicants and related compounds, Name: 1,2-Bis(2-chloroethyl)disulfane, the publication is Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1996), 83-9, database is CAplus.

The authors have conducted a theor. linear solvation energy relation (TLSER) investigation of gas chromatog. (GC) retention indexes for a series of 37 organosulfur compounds on three different columns, deriving regression equations based on descriptors obtained using the MNDO, AM1 and PM3 Hamiltonians. In all cases, satisfactory regressions based on two or three descriptors results, with mol. volume being the most important descriptor. The results are qual. similar to those of Woloszyn and Jurs who, considering the same sulfur vesicant GC retention data set, applied an objective feature selection procedure to winnow descriptors from an initial set of 100, but were not able to treat any compounds containing sulfur-sulfur bonds. The approach was free of this restriction, allowing for consideration of all 37 compounds Only relatively small differences were obtained in the statistical quality of the regressions derived from the three Hamiltonians considered, and among the three GC columns.

Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry published new progress about 1002-41-1. 1002-41-1 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is 1,2-Bis(2-chloroethyl)disulfane, and the molecular formula is C4H8Cl2S2, Name: 1,2-Bis(2-chloroethyl)disulfane.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Thomas, James B. published the artcileIdentification of an Opioid κ Receptor Subtype-Selective N-Substituent for (+)-(3R,4R)-Dimethyl-4-(3-hydroxyphenyl)piperidine, Formula: C8H7ClO3, the publication is Journal of Medicinal Chemistry (1998), 41(26), 5188-5197, database is CAplus and MEDLINE.

A three-component library of compounds was prepared in parallel using multiple simultaneous solution-phase synthetic methodol. The compounds were biased toward opioid receptor antagonist activity by incorporating (+)-(3R,4R)-dimethyl-4-(3-hydroxyphenyl)piperidine (a potent, nonselective opioid pure antagonist) as one of the monomers. The other two monomers were N-substituted or unsubstituted Boc-protected amino acids and a range of substituted aryl carboxylic acids and were selected to add chem. diversity. Screening of these compounds in competitive binding experiments with the κ opioid receptor selective ligand [³H]U69,593 led to the discovery of a novel κ opioid receptor selective ligand, RTI-5989-29 (I). Addnl. structure-activity relationship studies suggested that I possesses lipophilic and hydrogen-bonding sites that are important to its opioid receptor potency and selectivity. These sites appear to exist predominantly within the κ receptor since the selectivity arises from a 530-fold loss of affinity of I for the μ receptor and an 18-fold increase in affinity for the κ receptor relative to the μ-selective ligand, (+)-N-[trans-4-phenyl-2-butenyl]-(3R,4R)-dimethyl-4-(3-hydroxyphenyl)piperidine. The degree of selectivity observed in the radioligand binding experiments was not observed in the functional assay. According to its ability to inhibit agonist stimulated binding of [³⁵S]GTPγS at all three opioid receptors, I behaves as a μ/κ opioid receptor pure antagonist with negligible affinity for the δ receptor.

Journal of Medicinal Chemistry published new progress about 33697-81-3. 33697-81-3 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Benzene,Phenol, name is 3-Chloro-4-hydroxyphenylacetic acid, and the molecular formula is C17H37NO3, Formula: C8H7ClO3.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Cao, Chuntao published the artcileReactions of Organosilanes with Silica Surfaces in Carbon Dioxide, Formula: C9H20Cl2Si, the publication is Langmuir (2001), 17(3), 757-761, database is CAplus.

Silylation reactions using liquid and supercritical CO₂ as the solvent were performed on both single surface (silicon wafers) and nanoporous (silica gel) silica samples. The alkylsilyl monolayers formed on single surfaces were characterized by wettability, ellipsometry, and XPS. Modified nanoporous silica samples were analyzed by chem. anal. A range of different silanes including monochloro-, dichloro-, trichloro-, and dimethylamino-silanes was examined The results indicate that dense carbon dioxide is a good solvent for silylation reactions, comparable or better than most solvents. Compared with the optimum conditions for silylation at solid-liquid interfaces, reactions in carbon dioxide are faster, although maximum bonding densities are slightly lower.

Langmuir published new progress about 14799-93-0. 14799-93-0 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(methyl)(octyl)silane, and the molecular formula is C9H20Cl2Si, Formula: C9H20Cl2Si.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Harrill, Joshua A. published the artcileHigh-throughput transcriptomics platform for screening environmental chemicals, HPLC of Formula: 637-07-0, the publication is Toxicological Sciences (2021), 181(1), 68-89, database is CAplus and MEDLINE.

New approach methodologies (NAMs) that efficiently provide information about chem. hazard without using whole animals are needed to accelerate the pace of chem. risk assessments. Technol. advancements in gene expression assays have made in vitro high-throughput transcriptomics (HTTr) a feasible option for NAMs-based hazard characterization of environmental chems. In this study, we evaluated the Templated Oligo with Sequencing Readout (TempO-Seq) assay for HTTr concentration-response screening of a small set of chems. in the human-derived MCF7 cell model. Our exptl. design included a variety of reference samples and reference chem. treatments in order to objectively evaluate TempO-Seq assay performance. To facilitate anal. of these data, we developed a robust and scalable bioinformatics pipeline using open-source tools. We also developed a novel gene expression signature-based concentration-response modeling approach and compared the results to a previously implemented workflow for concentration-response anal. of transcriptomics data using BMDExpress. Anal. of reference samples and reference chem. treatments demonstrated highly reproducible differential gene expression signatures. In addition, we found that aggregating signals from individual genes into gene signatures prior to concentration-response modeling yielded in vitro transcriptional biol. pathway altering concentrations (BPACs) that were closely aligned with previous ToxCast high-throughput screening assays. Often these identified signatures were associated with the known mol. target of the chems. in our test set as the most sensitive components of the overall transcriptional response. This work has resulted in a novel and scalable in vitro HTTr workflow that is suitable for high-throughput hazard evaluation of environmental chems.

Toxicological Sciences published new progress about 637-07-0. 637-07-0 belongs to chlorides-buliding-blocks, auxiliary class Inhibitor,Cell Cycle,PPAR, name is Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, and the molecular formula is C12H15ClO3, HPLC of Formula: 637-07-0.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Khalaf, Juhienah published the artcileDesign, Synthesis, and Diversification of 3,5-Substituted Enone Library, SDS of cas: 209919-30-2, the publication is ACS Combinatorial Science (2011), 13(4), 351-356, database is CAplus and MEDLINE.

This paper describes the synthesis of a 300 member library of 3,5-substituted enones, e.g., I. The synthesis starts with six different bromoenones that are accessed from the corresponding 1,3 diones. These bromides are then diversified by Suzuki coupling with a variety of aromatic and vinyl boronic acids. Addnl. a small series of triazoles, e.g., II, were synthesized by a Sonogashira coupling reaction dipolar cycloaddition sequence. The library was analyzed by principal component anal. to examine its diversity.

ACS Combinatorial Science published new progress about 209919-30-2. 209919-30-2 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Boronic acid and ester,Benzene,Boronic Acids,Boronic acid and ester, name is 4-Chloro-2-methylphenylboronic acid, and the molecular formula is C7H8BClO2, SDS of cas: 209919-30-2.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Farrera-Sinfreu, Josep published the artcileSolid-Phase Combinatorial Synthesis of a Lysyl-tRNA Synthetase (LysRS) Inhibitory Library, SDS of cas: 33697-81-3, the publication is Journal of Combinatorial Chemistry (2008), 10(3), 391-400, database is CAplus and MEDLINE.

The solid-phase combinatorial synthesis of a new library with potential inhibitory activity against the cytoplasmic lysyl-tRNA synthetase (LysRS) isoform of Trypanosoma brucei is described. The library has been specifically designed to mimic the lysyl adenylate complex. The design was carried out by dividing the complex into four modular parts. Proline derivatives (cis-γ-amino-L-proline or trans-γ-hydroxy-L-proline) were chosen as central scaffolds. After primary screening, three compounds of the library caused in vitro inhibition of the tRNA aminoacylation reaction in the low micromolar range.

Journal of Combinatorial Chemistry published new progress about 33697-81-3. 33697-81-3 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Benzene,Phenol, name is 3-Chloro-4-hydroxyphenylacetic acid, and the molecular formula is C8H7ClO3, SDS of cas: 33697-81-3.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Steenbock, Torben published the artcilePhotoswitching Behavior of a Cyclohexene-Bridged versus a Cyclopentene-Bridged Dithienylethene System, Recommanded Product: 5-Chloro-3-[2-(5-chloro-2-methylthien-3-yl)cyclopent-1-en-1-yl]-2-methylthiophene, the publication is ChemPhysChem (2015), 16(7), 1491-1501, database is CAplus and MEDLINE.

Photoswitching is an intriguing way of incorporating functionality into mols. or their subunits. Dithienylethene switches are particularly promising, but have so far mostly been studied with five-membered ring (cyclopentenyl) backbones. We aim at comparing the switching properties of backbones with five and six carbon atoms in the ring. A major advantage is that cyclohexenyl rings offer new options for chiral functionalization. A slight change in the reaction conditions of a McMurry ring closure reaction leads to the formation of dithienyl derivatives with a cyclohexene backbone in reasonable yield. D. functional theory calculations were carried out, demonstrating the similarity of both compounds Exptl. results confirm the theor. outcomes.

ChemPhysChem published new progress about 219537-97-0. 219537-97-0 belongs to chlorides-buliding-blocks, auxiliary class Fused/Partially Saturated Cycles,Cyclopentenes, name is 5-Chloro-3-[2-(5-chloro-2-methylthien-3-yl)cyclopent-1-en-1-yl]-2-methylthiophene, and the molecular formula is C14H26O2, Recommanded Product: 5-Chloro-3-[2-(5-chloro-2-methylthien-3-yl)cyclopent-1-en-1-yl]-2-methylthiophene.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Pedroso, Enrique published the artcileSolid-phase synthesis of circular oligonucleotides, Recommanded Product: 3-Chloro-4-hydroxyphenylacetic acid, the publication is Methods in Molecular Biology (Totowa, NJ, United States) (2005), 101-125, database is CAplus and MEDLINE.

A protocol for the straightforward preparation of small circular oligodeoxyribonucleotides (2-28 nt) is reported. The assembly of the oligonucleotide chain (standard phosphoramidite chem.) and cyclization by the phosphotriester method take place on a tailor-made nucleotide-derivatized solid support. Although cyclization yields are moderate, the procedure exploits a synthesis design that allows selective cleavage of the circular oligonucleotide from the support, which facilitates isolation of the target mol. by simple filtration.

Methods in Molecular Biology (Totowa, NJ, United States) published new progress about 33697-81-3. 33697-81-3 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Benzene,Phenol, name is 3-Chloro-4-hydroxyphenylacetic acid, and the molecular formula is C8H7ClO3, Recommanded Product: 3-Chloro-4-hydroxyphenylacetic acid.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Alazzouzi, ElMostafa published the artcileA solid-phase method for the synthesis of small to medium-sized cyclic oligonucleotides, Safety of 3-Chloro-4-hydroxyphenylacetic acid, the publication is Nucleosides & Nucleotides (1997), 16(7-9), 1513-1514, database is CAplus.

Cyclic oligodeoxyribonucleotides (2- to 30-mer) are synthesized by a solid-phase method, for both chain elongation and cyclization, employing a new linker and standard phosphoramidite chem. Fairly pure crude products (>90% by HPLC) are obtained.

Nucleosides & Nucleotides published new progress about 33697-81-3. 33697-81-3 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Benzene,Phenol, name is 3-Chloro-4-hydroxyphenylacetic acid, and the molecular formula is C8H7ClO3, Safety of 3-Chloro-4-hydroxyphenylacetic acid.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Pedersen, Stephan K. published the artcileSymmetric, Unsymmetrical, and Asymmetric [7]-, [10]-, and [13]Helicenes, Category: chlorides-buliding-blocks, the publication is Angewandte Chemie, International Edition (2019), 58(51), 18419-18423, database is CAplus and MEDLINE.

Fully aromatic helicenes with more than one pitch-length are illustrious synthetic targets with potential applications in advanced optical devices and nano-electronics. The task of extending the length of fully conjugated helicenes past one pitch length is challenging. Now, the synthesis of a series of azaoxa[7]-, [10]-, and [13]helicenes is described. The synthesis is based on iterative oxidative furan formation between 3,6-dihydroxycarbazoles and/or 2-naphthols [e.g., oxidative coupling of carbazole I to II followed by selective protection of least sterically hindered alcs. and furan formation mediated by oxidant and Lewis acid afforded diazaoxa[7]helicene III]. The flexibility of the presented method allows the convenient and scalable synthesis of sym., unsym., and asym. homo-chiral structures. The [13]helicenes can be synthetically functionalized both at the termini and the periphery. The full range of helicenes were characterized using NMR and optical spectroscopy (UV/Vis, fluorescence, and CD) along with single-crystal X-ray crystallog. The enantiomers of the [13]helicenes are the longest optically pure helicenes isolated to date.

Angewandte Chemie, International Edition published new progress about 21286-54-4. 21286-54-4 belongs to chlorides-buliding-blocks, auxiliary class Chiral,Chloride,Sulfonyl chlorides,Aliphatic cyclic hydrocarbon,Ketone, name is ((1S,4R)-7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonyl chloride, and the molecular formula is C10H15ClO3S, Category: chlorides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics