Category: 3964-57-6

Chien, Chih-Wei; Liu, Kwang-Ting; Lai, Chung K. published the artcile< Substituent effects in columnar β-diketonate metallomesogens>, Computed Properties of 3964-57-6, the main research area is diketonate copper palladium complex homologous series columnar mesophase preparation; crystal structure copper palladium diketonate complex; substituent effect copper palladium diketonate complex mesophase; liquid crystal copper palladium diketonate columnar mesophase preparation; metallomesogen diketonate columnar mesophase preparation.

A systematic study of the mesomorphic properties of two homologous series of copper(II) and palladium(II) complexes (1a-b) derived from unsym. β-diketonate derivatives (I) containing a variety of functional substituents (X = H, CH3, C2H5, OCH3, Cl, Br, I, CN) on the Ph ring is reported. These disk-like mols. all contain eight n-octyloxy chains, required for the formation of columnar phases appended to the central β-diketonate core. All complexes exhibited columnar phases studied by DSC, polarized optical microscopy and powder x-ray diffraction. The mesomorphic results indicated that all compounds formed stable enantiotropic columnar mesophases, and the formation of columnar phases was strongly dependent on the electronic and/or the steric factors of the substituents. For compounds containing bulky substituents (i.e. X = Me, Et) a rectangular columnar phase (Colr) was observed, however, other compounds containing electron-withdrawing substituents (i.e. X = Cl, Br, I) exhibited a hexagonal columnar phase (Colh). Most of the palladium(II) complexes, except for X = CH3 and OCH3 derivatives, have lower clearing temperatures than those of the copper(II) analogs, and this is probably due to a weaker mol. interaction between the cores in the palladium(II) complexes. Lattice constants for these two types of compound obtained by powder x-ray diffraction are insensitive to the metal center incorporated. These values were all relatively close in magnitude, which indicated that the two structures were quite similar. A satisfactory linear relation with a correlation coefficient of 0.974 between the clearing temperatures and the Hammett σp constants of substituents was obtained only for the copper complexes.

Journal of Materials Chemistry published new progress about Crystal structure. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Computed Properties of 3964-57-6.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Dhanya, Raveendra-Panickar; Sheffler, Douglas J.; Dahl, Russell; Davis, Melinda; Lee, Pooi San; Yang, Li; Nickols, Hilary Highfield; Cho, Hyekyung P.; Smith, Layton H.; D’Souza, Manoranjan S.; Conn, P. Jeffrey; Der-Avakian, Andre; Markou, Athina; Cosford, Nicholas D. P. published the artcile< Design and Synthesis of Systemically Active Metabotropic Glutamate Subtype-2 and -3 (mGlu2/3) Receptor Positive Allosteric Modulators (PAMs): Pharmacological Characterization and Assessment in a Rat Model of Cocaine Dependence>, Reference of 3964-57-6, the main research area is phenoxybutoxy benzoic acid preparation metabotropic glutamate receptor allosteric modulator.

As part of our ongoing small-mol. metabotropic glutamate (mGlu) receptor pos. allosteric modulator (PAM) research, we performed structure-activity relationship (SAR) studies around a series of group II mGlu PAMs. Initial analogs exhibited weak activity as mGlu2 receptor PAMs and no activity at mGlu3. Compound optimization led to the identification of potent mGlu2/3 selective PAMs with no in vitro activity at mGlu1,4-8 or 45 other CNS receptors. In vitro pharmacol. characterization of representative compound I indicated agonist-PAM activity toward mGlu2 and PAM activity at mGlu3. The most potent mGlu2/3 PAMs were characterized in assays predictive of ADME/T and pharmacokinetic (PK) properties, allowing the discovery of systemically active mGlu2/3 PAMs. On the basis of its overall profile, compound II was selected for behavioral studies and was shown to dose-dependently decrease cocaine self-administration in rats after i.p. administration. These mGlu2/3 receptor PAMs have significant potential as small mol. tools for investigating group II mGlu pharmacol.

Journal of Medicinal Chemistry published new progress about Drug dependence. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Reference of 3964-57-6.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Terasaki, Masanori; Abe, Ryoko; Makino, Masakazu; Tatarazako, Norihisa published the artcile< Chronic toxicity of parabens and their chlorinated by-products in Ceriodaphnia dubia>, Formula: C8H7ClO3, the main research area is Ceriodaphnia paraben chlorinated byproduct chronic toxicity; Ceriodaphnia dubia; chlorinated by-products; chronic toxicity; multivariate analyses; preliminary risk assessment.

The chronic toxicity of 12 compounds of parabens and their chlorinated byproducts was investigated using 7-day Ceriodaphnia dubia test under static renewal condition in order to generate information on how to disinfect byproducts of preservatives that are discharged in aquatic systems. The mortality and inhibition of reproduction tended to increase with increasing hydrophobicity and decreased with the degree of chlorination of parabens. The EC50 values for mortality, offspring number, and first brood production ranged between 0.30-3.1, 0.047-12, and 1.3-6.3 mg L-1, resp. For the number of neonates, the most sensitive endpoint, the no-observed-effect concentration (NOEC) and lowest-observed-effect concentration (LOEC) values ranged from 0.63 to 10 mg L-1 and from 1.2 to 19 mg L-1, resp. Methylparaben (MP), benzylparaben (BnP), and dichlorinated BnP (Cl2BnP) elicited a significant decrease in offspring numbers even at their lowest concentration tested; the NOEC for these compounds was determined to be less than the lowest test concentration (1.3, 0.04, and 0.63 mg L-1 for MP, BnP, and Cl2BnP, resp.). Propylparaben (PP), chlorinated PP, isopropylparaben (iPP), and chlorinated iPP exhibited nonmonotonic concentration-dependent response; their NOEC and LOEC values could not be determined The multivariate approach involving principal component anal. and hierarchical cluster anal. revealed four groups that corresponded to the toxicol. profiles of parabens. Our results suggested that disinfection of parabens by chlorination could reduce aquatic toxicity of original compounds The findings obtained in our study together with the data available on paraben concentrations in aquatic systems can be used to perform preliminary risk assessment by comparing the predicted environmental concentration (PEC) with the predicted no-effect concentration (PNEC) for the marine aquatic environment. The calculated PEC/PNEC ratios ranged from 0.0012 to 0.2, with the highest value observed in MP. This suggested that there are negligible environmental risks for aquatic organisms at current use levels. © 2013 Wiley Periodicals, Inc. Environ Toxicol, 2013.

Environmental Toxicology published new progress about Aquatic toxicity. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Formula: C8H7ClO3.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Li, Wenhui; Shi, Yali; Gao, Lihong; Liu, Jiemin; Cai, Yaqi published the artcile< Occurrence, fate and risk assessment of parabens and their chlorinated derivatives in an advanced wastewater treatment plant>, COA of Formula: C8H7ClO3, the main research area is fate risk assessment paraben chlorinated derivative advanced wastewater; Advanced wastewater treatment plant; Chlorinated parabens; PHBA; Parabens; Risk assessment.

Parabens, p-hydroxybenzoic acid (PHBA) and chlorinated derivatives, were simultaneously determined in wastewater and sludge samples along the whole process in an advanced wastewater treatment plant (WWTP). Nine target compounds were detected in this WWTP, and methylparaben and PHBA were the dominant compounds in these samples. It is noteworthy that octylparaben with longer chain was 1st detected in this work. Mass balance results showed that 91.8% of the initial parabens mass loading was lost mainly due to degradation, while the contribution of sorption and output of primary and excess sludge was much less (7.5%), indicating that biodegradation played a significant role in the removal of parabens during the conventional treatment process. Specifically, parabens were mainly degraded in the anaerobic tank, and PHBA could be effectively removed at high rates after the advanced treatment. However, both biodegradation and adsorption accounted for minor contribution to the removal of chlorinated parabens during conventional treatment process, and they were only scantly removed by conventional treatment (33.9-40.7%) and partially removed by advanced treatment (59.2-82.8%). Risk assessment indicated that parabens and their chlorinated derivatives in secondary and tertiary effluent are not likely to produce biol. effects on aquatic ecosystems.

Journal of Hazardous Materials published new progress about Advanced wastewater treatment. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, COA of Formula: C8H7ClO3.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Yamaguchi, Miyuki; Katsumata, Haruka; Manabe, Kei published the artcile< One-Pot Synthesis of Substituted Benzo[b]furans from Mono- and Dichlorophenols Using Palladium Catalysts Bearing Dihydroxyterphenylphosphine>, Application of C8H7ClO3, the main research area is Sonogashira Suzuki Miyaura coupling chlorophenol alkyne boronic acid; palladium dihydroxyterphenylphosphine XPhos catalyst benzofuran preparation.

A dihydroxyterphenylphosphine bearing cyclohexyl groups on the phosphorus atom (I, Cy-DHTP) was found to be a powerful ligand for the palladium-catalyzed one-pot synthesis of substituted benzo[b]furans from 2-chlorophenols and terminal alkynes. E.g., in presence of PdCl2(MeCN)2, I, and LiOCMe3, Sonogashira cross-coupling of 2-chlorophenol and PhCH2CH2CCH gave 82% benzo[b]furan derivative (II). This catalyst system was also applicable to the sequential one-pot synthesis of disubstituted benzo[b]furans from dichlorophenols via the Suzuki-Miyaura cross-coupling of chlorobenzo[b]furan with boronic acids. The use of two ligands, I and XPhos, is the key to promoting the reactions. Mechanistic studies suggest that the Pd-Cy-DHTP catalyst is the active species in the Sonogashira cross-coupling step, while the Pd-XPhos catalyst accelerates the Suzuki-Miyaura cross-coupling step.

Journal of Organic Chemistry published new progress about Alkynes, α- Role: RCT (Reactant), RACT (Reactant or Reagent). 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Application of C8H7ClO3.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics