Category: 3964-57-6

Kim, Junhyoung; Jung, Dong Hyun; Rhee, Hokyoung; Choi, Seung-Hoon; Sung, Min Jae; Choi, Woo Sik published the artcile< Aqueous solubility of poorly water-soluble drugs: prediction using similarity and quantitative structure-property relationship models>, Quality Control of 3964-57-6, the main research area is solubility QSPR phenytoin biphenyl dimethyl dicarboxylate ursodeoxycholic cholic.

The aqueous solubility of poorly water-soluble drugs is an important property of many factors affecting their bioavailability such as the solubility and rate of dissolution in water. The quant. structure-property relationship approach using genetic algorithm was applied to make models for predicting some poorly water-soluble drugs such as ursodeoxycholic acid, di-Ph hydrantoin and biphenyl di-Me dicarboxylate. The exptl. solubility data of 3518 chem. structures were collected from the web and used to build a model. Three data sets of 50 compounds were extracted according to their structural similarity with each drug. A fast and predictive similarity based approach was developed and validated with conventional method. This can be used to predict the aqueous solubility for drugs by using a small set of compounds, especially for poorly water-soluble compounds Moreover, the estimation values of various sets were further compared with fine grinding experiment data.

Korean Journal of Chemical Engineering published new progress about Drug design. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Quality Control of 3964-57-6.

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

Chandrasekhar, K. B.; Narisetty, Rajasekhar published the artcile< Synthesis, characterization and antibacterial evaluation of some novel hydrazone derivatives of 3-chloro-4-hydroxy-benzoic acid>, SDS of cas: 3964-57-6, the main research area is hydrazone chloro hydroxybenzoic acid preparation antibacterial.

The synthesis and antibacterial activity of a series of fifteen new hydrazide-hydrazone derivatives I (R = 4-MeO, 4-F, 4-CF3, 2-CF3, 2,4-F2, etc.) via coupling of methyl-3-chloro-4-hydroxybenzoate and 3-chlorobenzyl chloride is reported. The newly synthesized fifteen hydrazone derivatives I have been screened against four chosen bacterial strains viz., E. coli, P. aeruginosa, S. aureus and S. pyogenes with ampicillin as the standard drug. It is observed that compounds I (R = 2,4-F2, 3,4-F2, 2-Me-4-F)exhibit excellent antibacterial activity (zone of inhibition 21-24 mm), while compounds having 4-CF3, 4-OCF3 and 2-CF3 substituents display equipotent antibacterial activity (zone of inhibition 19-22 mm).

Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry published new progress about Antibacterial agents. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, SDS of cas: 3964-57-6.

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

Shin, Hyunshun; Gennadios, Heather A.; Whittington, Douglas A.; Christianson, David W. published the artcile< Amphipathic benzoic acid derivatives: Synthesis and binding in the hydrophobic tunnel of the zinc deacetylase LpxC>, HPLC of Formula: 3964-57-6, the main research area is benzoate derivative preparation zinc deacetylase LpxC inhibitor.

The first committed step in lipid A biosynthesis is catalyzed by uridine diphosphate-(3-O-(R-3-hydroxymyristoyl))-N-acetylglucosamine deacetylase (LpxC), a zinc-dependent deacetylase, and inhibitors of LpxC may be useful in the development of antibacterial agents targeting a broad spectrum of Gram-neg. bacteria. Here, the authors report the design of amphipathic benzoic acid derivatives that bind in the hydrophobic tunnel in the active site of LpxC. The hydrophobic tunnel accounts for the specificity of LpxC toward substrates and substrate analogs bearing a 3-O-myristoyl substituent. Simple benzoic acid derivatives bearing an aliphatic tail bind in the hydrophobic tunnel with micromolar affinity despite the lack of a glucosamine ring like that of the substrate. However, although these benzoic acid derivatives each contain a neg. charged carboxylate group intended to coordinate to the active site zinc ion, the 2.25 Å resolution x-ray crystal structure of LpxC complexed with 3-(heptyloxy)benzoate reveals backward binding in the hydrophobic tunnel, such that the benzoate moiety does not coordinate to zinc. Instead, it binds at the outer end of the hydrophobic tunnel. Interestingly, these ligands bind with affinities comparable to those measured for more complicated substrate analog inhibitors containing glucosamine ring analogs and hydroxamate groups that coordinate to the active site zinc ion. The authors conclude that the intermol. interactions in the hydrophobic tunnel dominate enzyme affinity in this series of benzoic acid derivatives

Bioorganic & Medicinal Chemistry published new progress about Conformation. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, HPLC of Formula: 3964-57-6.

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

Yoom, Hoonsik; Shin, Jaedon; Ra, Jiwoon; Son, Heejong; Ryu, Dongchoon; Kim, Changwon; Lee, Yunho published the artcile< Transformation of methylparaben during water chlorination: Effects of bromide and dissolved organic matter on reaction kinetics and transformation pathways>, Product Details of C8H7ClO3, the main research area is paraben water chlorination bromide dissolved organic matter disinfection byproduct; Bromide; Bromine; Chlorination; Disinfection byproducts; Paraben; Transformation products.

The reaction kinetics, products, and pathways of methylparaben (MeP) during water chlorination with and without bromide (Br-) were investigated to better understand the fate of parabens in chlorinated waters. During the chlorination of MeP-spiked waters without Br-, MeP was transformed into mono-Cl-MeP and di-Cl-MeP with apparent second-order rate constants (kapp) of 64 M-1s-1 and 243 M-1s-1 at pH 7, resp., while further chlorination of di-Cl-MeP was relatively slower (kapp = 1.3 M-1s-1 at pH 7). With increasing Br- concentration, brominated MePs, such as mono-Br-MeP, Br-Cl-MeP, and di-Br-MeP, became major transformation products. The di-halogenated MePs (di-Cl-MeP, Br,Cl-MeP, and di-Br-MeP) showed relatively low reactivity to chlorine at pH 7 (kapp = 1.3-4.6 M-1s-1) and bromine (kapp = 32-71 M-1s-1), which explains the observed high stability of di-halogenated MePs in chlorinated waters. With increasing pH from 7 to 8.5, the transformation of di-halogenated MePs was further slowed due to the decreasing reactivity of di-MePs to chlorine. The formation of the di-halogenated MePs and their further transformation become considerably faster at Br- concentrations higher than 0.5 μM (40 μg/L). Nonetheless, the accelerating effect of Br- diminishes in the presence of dissolved organic matter (DOM) extract (Suwannee River humic acid (SRHA)) due to a more rapid consumption of bromine by DOM than chlorine. The effect of Br- on the fate of MeP was less in the tested real water matrixes, possibly due to a more rapid bromine consumption by the real water DOM compared to SRHA. A kinetic model was developed based on the determined species-specific second-order rate constants for chlorination/bromination of MeP and its chlorinated and brominated MePs and the transformation pathway information, which could reasonably simulate the transformation of MePs during the chlorination of water in the presence of Br- and selected DOM.

Science of the Total Environment published new progress about Bromination. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Product Details of C8H7ClO3.

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

Lee, Woorim; Marcotullio, Sandro; Yeom, Hoonsik; Son, Heejong; Kim, Tae-Hun; Lee, Yunho published the artcile< Reaction kinetics and degradation efficiency of halogenated methylparabens during ozonation and UV/H2O2 treatment of drinking water and wastewater effluent>, Recommanded Product: Methyl 3-chloro-4-hydroxybenzoate, the main research area is halogenated methylparaben degradation ozonation oxidative wastewater treatment; Hydroxyl radical; Micropollutant; Ozone; Paraben; UV/H(2)O(2).

This study investigated the reaction kinetics and degradation efficiency of methylparaben and its halogenated products (Cl-, Br-, Cl,Cl-, Br,Cl-, and Br,Br-methylparabens) during ozonation and UV254/H2O2 treatment. Second-order rate constants for reactions of the parabens with ozone and .OH were kO3 = 107 – 108 M-1 s-1 and [Formula Omitted] = (2.3 – 4.3)x 109 M-1 s-1 at pH 7. Species-specific kO3 values of the protonated and deprotonated parabens were closely related to phenol ring substituent effects via quant. structure-activity relationships with other substituted phenols. The UV photolysis rate of the parabens [kUV = (2.4 – 7.2)x 10-4 cm2 mJ-1] depended on the halogenation state of the paraben and solution pH, from which species-specific quantum yields were also determined In simulated treatments of drinking water and wastewater effluent, the parabens were efficiently eliminated during ozonation, requiring a specific ozone dose of > 0.26 gO3/gDOC for > 97% degradation During UV/H2O2 treatment with 10 mg L-1 H2O2, the degradation levels were > 90% at a UV fluence of 2000 mJ cm-2, except for Cl,Cl-methylparaben. Kinetic models based on the obtained reaction kinetic parameters could successfully predict the degradation levels of the parabens. Overall, ozonation and UV/H2O2 were effective in controlling parabens and their halogenated products during advanced water treatment.

Journal of Hazardous Materials published new progress about Absorptivity. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Recommanded Product: Methyl 3-chloro-4-hydroxybenzoate.

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

Terasaki, Masanori; Makino, Masakazu published the artcile< Disinfection by-products of para-hydroxybenzoate esters (parabens): synthesis and mass spectrometric study>, Name: Methyl 3-chloro-4-hydroxybenzoate, the main research area is paraben chlorination sulfuryl chloride; disinfection drinking water purification byproduct synthesis.

A simple and efficient procedure for the chlorination of para-hydroxybenzoate esters (parabens) with sulfuryl chloride is described. Fourteen monochlorinated or dichlorinated parabens were synthesized and their mass spectrometric characteristics were determined This work enabled the definitive identification and quantification of the chlorinated parabens in environmental samples.

Journal of Health Science published new progress about Chlorination. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Name: Methyl 3-chloro-4-hydroxybenzoate.

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

Novotna, Vladimira; Stulov, Sergey; Hamplova, Vera; Cigl, Martin; Pacherova, Oliva published the artcile< New smectogens with (S)-2-methylbutyl lactate group in the terminal chain and chlorine-substituted molecular core>, Synthetic Route of 3964-57-6, the main research area is methylbutyl lactate group preparation.

Authors report the synthesis and mesomorphic properties of new chiral materials based on (S)-2-methylbutyl lactate group in the chiral chains and a lateral substitution by a chlorine atom in the mol. core. Authors have studied mesomorphic properties and found that homologues with only one lactate and methylbutyl in the chain exhibit the SmC* phase in a broad temperature range. Authors established the spontaneous polarisation and tilt angle values. The pitch values are rather small, being within the range 360-450 nm. On the other hand, a homolog with one addnl. lactate in the chiral part does not exhibit the mesomorphic properties. Authors have tried to establish the effect of lateral substitution by comparing all studied compounds with previously prepared (S)-2-methylbutyl lactate derivatives with non-substituted mol. core.

Liquid Crystals published new progress about Ferroelectricity. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Synthetic Route of 3964-57-6.

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

Albero, Beatriz; Perez, Rosa Ana; Sanchez-Brunete, Consuelo; Tadeo, Jose Luis published the artcile< Occurrence and analysis of parabens in municipal sewage sludge from wastewater treatment plants in Madrid (Spain)>, Category: chlorides-buliding-blocks, the main research area is sewage sludge paraben analysis occurrence GC tandem mass spectrometry; wastewater treatment sludge paraben analysis occurrence Madrid Spain.

A rapid method for determination of 7 parabens and 2 chlorinated byproducts in sewage sludge was developed based on matrix solid-phase dispersion and gas chromatog.-tandem mass spectrometry. The anal. procedure showed good recoveries that ranged from 80-125%, with relative standard deviations <12% and low detection limits, ranging from 0.1-2.0 ng g-1 dry weight The developed method was applied to the anal. of sewage sludge collected during 2010 in 19 wastewater treatment plants (WWTPs) located in various urban, industrial, or rural zones in Madrid (Spain). Methylparaben was found in most of the WWTPs sampled (95%) at levels between 5.1-26.2 ng g-1 dry weight and propylparaben was detected in 74% of the WWTPs at levels up to 44.1 ng g-1 dry weight To study the temporal variation of parabens and 2 chlorinated parabens during a 4-yr period, sludge samples were collected from 3 selected WWTPs. The levels of methylparaben encountered were rather constant throughout the sampling period whereas propylparaben levels slightly increased. In one of the WWTPs monitored, isopropylparaben was found at the beginning of the sampling period but its content decreased and was not detected in the 2010 sampling. Journal of Hazardous Materials published new progress about Gas chromatography-tandem mass spectrometry. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Category: chlorides-buliding-blocks.

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

Terasaki, Masanori; Kamata, Ryo; Shiraishi, Fujio; Makino, Masakazu published the artcile< Evaluation of estrogenic activity of parabens and their chlorinated derivatives by using the yeast two-hybrid assay and the enzyme-linked immunosorbent assay>, Application In Synthesis of 3964-57-6, the main research area is estrogenicity chlorinated paraben derivative estrogen receptor.

We assessed the estrogen agonist activities of 21 parabens and their chlorinated derivatives by using yeast two-hybrid assays incorporating either the human or medaka (Oryzias latipes) estrogen receptor α (hERα and medERα, resp.), and by using hERα competitive ELISA (ER-ELISA). In the two-hybrid assay with hERα, five parabens and three chlorinated derivatives exhibited estrogenic activity, and their relative activity (17β-estradiol [E2] = 1) ranged from 2.0 × 10-5 to 2.0 × 10-4, with the highest activity observed in i-butylparaben. In the medERα assay, six parabens and six chlorinated derivatives exhibited estrogenic activity and their relative activity ranged from 2.7 × 10-5 to 3.5 × 10-3, with the highest activity observed in benzylparaben, its monochlorinated derivative, i-butylparaben, and n-butylparaben. Although medERα demonstrated an activity to E2 that was three times lower than that demonstrated by hERα, medERα has a higher sensitivity to parabens than hERα (1.3-8.9 times). Five parabens and two chlorinated derivatives exhibited a binding affinity to ERα in the ER-ELISA; of the parabens, i-butylparaben exhibited the strongest binding affinity. The yeast two-hybrid assay and the ER-ELISA also revealed that many of the assayed chlorinated parabens were much weaker than the parent compound In addition, the results mainly showed that parabens with a bulk substituent (e.g., i-Bu and benzyl groups) had a higher activity than those with a sterically small substituent. It is considered that derivatization masks the apparent estrogenic activity of parabens, but the resulting chlorinated compounds may represent a potential hazard and therefore other toxicity tests should be performed to determine the toxicity of the chlorinated derivatives

Environmental Toxicology and Chemistry published new progress about Estrogen receptor α Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Application In Synthesis of 3964-57-6.

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

Takahashi, Kimio; Shimizu, Sumio; Ogata, Masaru published the artcile< Syntheses of phenolic metabolites of an antifungal imidazole derivative (cloconazole hydrochloride)>, Reference of 3964-57-6, the main research area is cloconazole fungicide phenolic metabolite; imidazole benzyloxystyryl phenolic metabolite; benzyloxystyrylimidazole fungicide phenolic metabolite.

Phenolic compounds I (R = OH, R1 = H) and I (R = H, R1 = OH) were prepared, and they are proposed metabolites of cloconazole I (R = R1 = H), a fungicide (no data). Phenolic compound II was etherified by 3-ClC6H4CH2Cl and NaH to yield I (R = THPO, R1 = H) and the latter was deprotected by oxalic acid to give I (R = OH, R1 = H).

Heterocycles published new progress about 3964-57-6. 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