Month: December 2022

Pan, Yong published the artcileA novel method for predicting the flash points of organosilicon compounds from molecular structures, Application of Dichloro(hexyl)(methyl)silane, the publication is Fire and Materials (2013), 37(2), 130-139, database is CAplus.

A quant. structure-property relationship (QSPR) study was performed to develop math. models to predict the flash point (FP) of organosilicon compounds from their mol. structures. Various types of mol. descriptors were calculated to represent the organosilicon compound mol. structures, e.g., topol., charge, and geometric descriptors. A genetic algorithm in conjunction with multiple linear regression (GA-MLR) was used to a select an optimal subset of descriptors which significantly contribute to overall FP properties. The model providing the best results was a 5-variable, multi-linear model, which displayed high prediction ability when obtained root mean square and average absolute errors for the external test set were 14.11 and 11.1° K, resp. The model was further compared with other previously published methods. Results indicated the superiority of the developed model, showing it can effectively predict organosilicon compound FP with only mol. structure knowledge. This study provides a new method to predict organosilicon compound FP for engineering fields. Copyright © 2012 John Wiley & Sons, Ltd.

Fire and Materials published new progress about 14799-94-1. 14799-94-1 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(hexyl)(methyl)silane, and the molecular formula is C7H16Cl2Si, Application of Dichloro(hexyl)(methyl)silane.

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

Pan, Yong published the artcilePredicting the Net Heat of Combustion of Organosilicon Compounds from Molecular Structures, Application In Synthesis of 14799-93-0, the publication is Industrial & Engineering Chemistry Research (2012), 51(40), 13274-13281, database is CAplus.

The net heat of combustion is a most important property of flammable substances which can be used to estimate potential fire hazards of chems. once they ignite and burn. This work proposed a quant. structure-property relationship model to predict the net heat of combustion of 308 organosilicon compounds knowing only their mol. structures. Various types of mol. descriptors (topol., charge, geometry) were calculated to represent the organosilicon compound mol. structures. A genetic algorithm in conjunction with multiple linear regression was used to select an optimal descriptor subset which significantly contributed to the overall net heat of combustion property. The best resultant model was a 3-variable, multi-linear model, with root-mean-square and average absolute errors for the external test set of 176.8 and 111.2 kJ/mol, resp. The model was also validated to check its stability and predictive capability. Results showed this model was a valid, predictive model, and provides a new way to predict the net heat of combustion of organosilicon compounds for engineering applications.

Industrial & Engineering Chemistry Research 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, Application In Synthesis of 14799-93-0.

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

Yan, Dingyuan published the artcileSynthesis of Benzofurans and Benzoxazoles through a [3,3]-Sigmatropic Rearrangement: O-NHAc as a Multitasking Functional Group, Quality Control of 209919-30-2, the publication is Organic Process Research & Development (2019), 23(8), 1646-1653, database is CAplus.

The synthesis of heterocycles relies heavily on diverse sigmatropic rearrangements triggered by the cleavage of X-Y (X, Y = C, O, N, S, I) bonds. However, a unified rearrangement approach for constructing heterocyclic libraries is highly desirable. Encouraged by computational anal. of [3,3]-sigmatropic rearrangements, we can now rapidly synthesize oxa-heterocycles by treating N-phenoxyacetamides (Ph-ONHAc) with compounds containing an sp-hybridized carbon. The generality of the process is illustrated by the late-stage diversification of natural products, including estrone and an approved drug. A combination of exptl. and computational studies revealed that the reactions proceed through a facile Claisen-like [3,3]-sigmatropic rearrangement/annulation process.

Organic Process Research & Development 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 C12H14O2, Quality Control of 209919-30-2.

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

Dai, Yihu published the artcileCobalt in N-doped carbon matrix catalyst for chemoselective hydrogenation of nitroarenes, HPLC of Formula: 350-30-1, the publication is Applied Catalysis, A: General (2019), 158-166, database is CAplus.

Anilines as important intermediates for both organic synthesis and industrial manufactory are densely substituted with a variety of functional moieties, and the transformation of nitroarenes into corresponding anilines requires catalytically selective hydrogenation catalyst. Herein, we describe a simple pyrolysis strategy to prepare cobalt catalysts in nitrogen-doped carbon matrix applied in the selective hydrogenation of nitroarenes with mol. hydrogen. The Co/NC catalysts are obtained through thermal treatment of mixed precursors of cobalt phthalocyanine and melamine. The surface-modified Co particles with Co₃O₄ and CoNx sites are surrounded by N-doped carbon layers according to a series of structural characterization results. These Co/NC catalysts are capable of efficiently selective hydrogenation of nitrobenzene and various substituted nitroarenes into corresponding anilines under relatively mild reaction conditions. The optimal catalytic hydrogenation performance is contributed to the fast rate of H₂ dissociated activation on the CoN_x active sites and the facile adsorption of the reactant substances, which is verified by the isotopic H₂-D₂ exchange experiments, reactant adsorption and the ORR reaction tests. Furthermore, the heterogeneous Co/NC catalyst is highly stable without the Co leaching and deactivation issues during the recycling reaction runs.

Applied Catalysis, A: General published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, HPLC of Formula: 350-30-1.

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

Hu, Fang published the artcileThe photocyclization-dependent ratiometric fluorescent switch: Synthesis, characterization and properties of some terpyridyl-based dithienylethenes, Computed Properties of 219537-97-0, the publication is Dyes and Pigments (2017), 161-167, database is CAplus.

Some terpyridyl-based dithienylethenes were synthesized and their structures were confirmed by NMR spectroscopy, mass spectroscopy and elemental anal. The photochromic properties and fluorescence behaviors of these compounds have been measured upon irradiation with UV or visible light in solution UV/vis absorption spectra and fluorescence spectra indicated that the dithienylethenes displayed obvious photochromism and fluorescent switch properties. Specially, when compared with other terpyridyl-based dithienylethenes, the triphenylamine and terpyridyl-based dithienylethene showed the photocyclization-dependent ratiometric fluorescent switch behaviors. D. functional theory indicated that the photocyclization-dependent ratiometric fluorescent changes were due to the donor-acceptor system of the switch.

Dyes and Pigments 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 C15H14Cl2S2, Computed Properties of 219537-97-0.

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

Xu, Weifeng published the artcileAbscisic acid accumulation modulates auxin transport in the root tip to enhance proton secretion for maintaining root growth under moderate water stress, Related Products of chlorides-buliding-blocks, the publication is New Phytologist (2013), 197(1), 139-150, database is CAplus and MEDLINE.

Summary : Maintenance of root growth is essential for plant adaptation to soil drying. Here, we tested the hypothesis that auxin transport is involved in mediating ABA’s modulation by activating proton secretion in the root tip to maintain root growth under moderate water stress. Rice and Arabidopsis plants were raised under a hydroponic system and subjected to moderate water stress (-0.47 MPa) with polyethylene glycol (PEG). ABA accumulation, auxin transport and plasma membrane H+-ATPase activity at the root tip were monitored in addition to the primary root elongation and root hair d. We found that moderate water stress increases ABA accumulation and auxin transport in the root apex. Addnl., ABA modulation is involved in the regulation of auxin transport in the root tip. The transported auxin activates the plasma membrane H+-ATPase to release more protons along the root tip in its adaptation to moderate water stress. The proton secretion in the root tip is essential in maintaining or promoting primary root elongation and root hair development under moderate water stress. These results suggest that ABA accumulation modulates auxin transport in the root tip, which enhances proton secretion for maintaining root growth under moderate water stress.

New Phytologist 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 C14H10O4, Related Products of chlorides-buliding-blocks.

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

Sun, Chunyan published the artcileA high-performance liquid chromatography-tandem mass spectrometry method for the quantitative determination of four genotoxic impurities in gefitinib, Application In Synthesis of 350-30-1, the publication is Sepu (2019), 37(12), 1297-1304, database is CAplus and MEDLINE.

In this work, a method for the determination of the amounts of the four genotoxic impurities in gefitinib has been developed. A simple and sensitive high-performance liquid chromatog.-tandem mass spectrometry (HPLC-MS/MS) approach has been developed, optimized, and validated. The genotoxic impurities were 3-chloro-4-fluoroaniline, 3,4-difluoroaniline, 3-fluoro-4-chloroaniline,and 3,4-dichloroaniline. Separation was achieved on an Inertsil ODS-3 column (100 mm×3.0 mm, 3 μm). The column temperature was 40°C, and the running time was 12 min. A triple quadrupole mass detector with pos. electrospray ionization in the multiple reaction monitoring (MRM) mode was applied. The method was validated in terms of its specificity, linearity, precision, accuracy, stability, and robustness. The correlation coefficient of each impurity was higher than 0.999 in the range of 0.6-96.0 μg/L. The limits of detection (LODs) and limits of quantity (LOQs) were in the ranges of 0.2-2.0 μg/L and 0.6-6.0 μg/L, resp. The recoveries of all impurities at 6, 30, and 60 μg/L were within 91.0%-98.5%. All impurities were stable within 2 h. After detection, only 3-chloro-4-fluoroaniline was detected in the batch number 16052301 and R16052501-1 gefitinib samples, but its concentration was below the impurity limit (6 mg/L). This method is simple, reliable, and suitable for the determination of four genotoxic impurities in gefitinib. It can be further applied as a reference for quality control.

Sepu published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C19H14Cl2, Application In Synthesis of 350-30-1.

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

Liu, Danni published the artcileCellular membrane-anchored fluorescent probe with aggregation-induced emission characteristics for selective detection of Cu²⁺ ions, Formula: C19H14Cl2, the publication is Faraday Discussions (2017), 377-393, database is CAplus and MEDLINE.

The exploration of advanced fluorescent probes that can detect divalent copper (Cu²⁺) in aqueous environments and even in live organisms is particularly valuable for understanding the occurrence and development of Cu²⁺-related diseases. In this work, we report the design and synthesis of an aggregation-induced emission luminogen (AIEgen)-based probe (TPE-Py-EEGTIGYG) by integrating an AIEgen, TPE-Py, with a peptide, EEGTIGYG, which can selectively detect Cu²⁺ in both aqueous solution and live cells. Peptide EEGTIGYG has dual functionality in the probe design, namely improving water solubility and providing specific cell membrane-binding ability. TPE-Py-EEGTIGYG can self-assemble into nanoaggregates at high concentration in aqueous solution (e.g., 25 μM), which possess large fluorescence output due to the restriction of intramol. rotation of the Ph rings on TPE-Py. The fluorescence of the TPE-Py-EEGTIGYG nanoaggregates can be significantly quenched by Cu²⁺ but not by other metal ions, achieving the selective detection of Cu²⁺ in aqueous media. Furthermore, TPE-Py-EEGTIGYG can exist as a mol. species and is very weakly fluorescent in dilute aqueous solution (e.g., 5 μM), but can however largely switch on its fluorescence upon specifically anchoring onto the cell membrane. The emissive probes on the cell membrane can be used for the detection of Cu²⁺ ions that move in and out of cells with a fluorescence “turn-off” mode.

Faraday Discussions published new progress about 42074-68-0. 42074-68-0 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Benzyl chloride,Benzene, name is 2-Chlorotrityl chloride, and the molecular formula is C19H14Cl2, Formula: C19H14Cl2.

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

Laha, Joydev K. published the artcileScope of Successive C-H Functionalizations of the Methyl Group in 3-Picolines: Intramolecular Carbonylation of Arenes to the Metal-Free Synthesis of 4-Azafluorenones, HPLC of Formula: 480438-56-0, the publication is Organic Letters (2015), 17(23), 5890-5893, database is CAplus and MEDLINE.

A transition-metal-free, t-BuOOH mediated intramol. carbonylation of arenes in 2-aryl-3-picolines via oxidative C-H functionalizations of the Me group has been developed, providing an expedient synthesis of 4-azafluorenones I [R = 7-MeO, 7-OCF₃, 6,7-Cl₂, 6-Cl-7-OPr-i, 7,8-(OMe)₂, etc] . Distinct from the current literature wherein methylarenes have been used as acylating agents, 2-aryl-3-picolines in this study are transformed into aldehydes, which give 4-azafluorenones upon rapid intramol. acylation. The study demonstrates the first example of intramol. carbonylation of arenes utilizing a Me group as latent carbonyl functionality.

Organic Letters published new progress about 480438-56-0. 480438-56-0 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Boronic acid and ester,Benzene,Ether,Boronic Acids,Boronic acid and ester, name is 3-Chloro-4-isopropoxyphenylboronic acid, and the molecular formula is C9H12BClO3, HPLC of Formula: 480438-56-0.

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

Ghosh, Krishna Kanta published the artcileThe development of a nucleus staining fluorescent probe for dynamic mitosis imaging in live cells, COA of Formula: C7H5Cl2NO2, the publication is Chemical Communications (Cambridge, United Kingdom) (2015), 51(45), 9336-9338, database is CAplus and MEDLINE.

A low-toxicity nucleus staining fluorescent probe, CDb12, was developed for real time mitosis imaging in live cells. CDb12 was identified by unbiased high-throughput imaging-based screening of a new xanthone library (AX). Unlike the conventional Hoechst dye, the low toxicity of CDb12 allows long term monitoring of cell division over more than one cell cycle.

Chemical Communications (Cambridge, United Kingdom) published new progress about 116853-97-5. 116853-97-5 belongs to chlorides-buliding-blocks, auxiliary class Pyridine,Chloride,acyl chloride,Ether, name is 2-Chloro-6-methoxyisonicotinoyl chloride, and the molecular formula is C7H5Cl2NO2, COA of Formula: C7H5Cl2NO2.

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