Month: December 2022

Hoejer Holmgren, Karin published the artcileRoute Determination of Sulfur Mustard Using Nontargeted Chemical Attribution Signature Screening, Safety of 1,2-Bis(2-chloroethyl)disulfane, the publication is Analytical Chemistry (Washington, DC, United States) (2021), 93(11), 4850-4858, database is CAplus and MEDLINE.

Route determination of sulfur mustard was accomplished through comprehensive nontargeted screening of chem. attribution signatures. Sulfur mustard samples prepared via 11 different synthetic routes were analyzed using gas chromatog./high-resolution mass spectrometry. A large number of compounds were detected, and multivariate data anal. of the mass spectrometric results enabled the discovery of route-specific signature profiles. The performance of two supervised machine learning algorithms for retrospective synthetic route attribution, orthogonal partial least squares discriminant anal. (OPLS-DA) and random forest (RF), were compared using external test sets. Complete classification accuracy was achieved for test set samples (2/2 and 9/9) by using classification models to resolve the one-step routes starting from ethylene and the thiodiglycol chlorination methods used in the two-step routes. Retrospective determination of initial thiodiglycol synthesis methods in sulfur mustard samples, following chlorination, was more difficult. Nevertheless, the large number of markers detected using the nontargeted methodol. enabled correct assignment of 5/9 test set samples using OPLS-DA and 8/9 using RF. RF was also used to construct an 11-class model with a total classification accuracy of 10/11. The developed methods were further evaluated by classifying sulfur mustard spiked into soil and textile matrix samples. Due to matrix effects and the low spiking level (0.05% weight/weight), route determination was more challenging in these cases. Nevertheless, acceptable classification performance was achieved during external test set validation: chlorination methods were correctly classified for 12/18 and 11/15 in spiked soil and textile samples, resp.

Analytical Chemistry (Washington, DC, United States) 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, Safety of 1,2-Bis(2-chloroethyl)disulfane.

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

Dyrager, Christine published the artcileDesign, Synthesis, and Biological Evaluation of Chromone-Based p38 MAP Kinase Inhibitors, Category: chlorides-buliding-blocks, the publication is Journal of Medicinal Chemistry (2011), 54(20), 7427-7431, database is CAplus and MEDLINE.

3-(4-Fluorophenyl)-2-(4-pyridyl)chromone derivatives were synthesized and evaluated as p38 MAP kinase inhibitors. Introduction of an amino group in the 2-position of the pyridyl moiety gave p38α inhibitors with IC₅₀ in the low nanomolar range. For instance, 3-(4-fluorophenyl)-2-[-2-(isopropylamino)-4-pyridinyl]chromone (I) has IC₅₀ of 17 nm. I and its cyclohexylamino counterpart showed excellent selectivity profiles when tested on a panel of 62 kinases, as well as efficient inhibition of p38 signaling in human breast cancer cells.

Journal of Medicinal Chemistry published new progress about 6313-54-8. 6313-54-8 belongs to chlorides-buliding-blocks, auxiliary class Pyridine,Chloride,Carboxylic acid, name is 2-Chloroisonicotinic acid, and the molecular formula is C6H4ClNO2, Category: chlorides-buliding-blocks.

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

Fitch, Steven J. published the artcileNuclear magnetic resonance study of the P-C(OH)-P to P-CO-P rearrangement: Tetraethyl-I-hydroxyalkylidenediphosphonates, COA of Formula: C5H10Cl3O3P, the publication is Journal of the American Chemical Society (1962), 1876-9, database is CAplus.

Compounds previously reported (Cade, CA 54, 264e) to have the structure RC(OH)[P(O)(OR’)₂]₂ (I) are found to be isomeric rearrangement products of I, RCH[P(O)(OR’)₂] [OP(O)(OR’)₂] (II). P³¹ and H¹ nuclear magnetic resonance (N.M.R.) spectra, infrared spectra, and chem. evidence support structure II. MeC(O)P(O)(OEt)₂ (30 g.) and 23 g. HP(O)(OEt)₂ (III) treated with a drop of NaOEt soluble produced an exothermic reaction. The product, on cooling overnight at 0°, gave hygroscopic crystals of I (R = Me, R’ = Et)(IV), m. 38.0-8.9°, P³¹ n.m.r. peak (in H₂O) at -20.8 p.p.m. (neg. values downfield from 85% orthophosphoric acid standard). The above reaction mixture held 30 hrs. at 50° and distilled gave mainly II (R = Me, R’ = Et) (V), b₀.₁ 130-6°, P³¹ n.m.r. peaks at -21.1 and + 1.7 p.p.m., previously reported as IV. IV heated 10 min. at 125° with NaOEt gave V. BzP(O)(OEt)₂ (242 g.), 138 g. III, and a trace of NaOEt heated 4 hrs. at 105° and distilled gave 55% II (R = Ph, R’ = Et), b₀.₁ 171-4°, n²⁵_D 1.4776, small mol. P³¹ n.m.r. peaks at -16.2 and +1.4 p.p.m. I (R = Ph, R’ = Et) could not be isolated at the lowest usable reaction temperature V, heated with PCl₅ in CCl₄ and hydrolyzed, gave H₃PO₄ and MeCHClPO₃H₂. IV and HCl gave I (R = Me, R’ = H), m. 155° (decomposition), P³¹ n.m.r. peaks at -23.0 p.p.m. The H¹ n.m.r. spectrum of IV showed 2 triplets in the methyl region (J = 7 and 16 cycles/sec.). A double resonance exp. showed that the smaller triplet arose from P-H coupling and that a downfield multiplet was resolved to a quartet. The Me region of V simplified to overlapping triplets and a small doublet under double resonance. The infrared spectrum of IV showed absorption at 3180 (OH), 1260 (P:O) and 1163 (POEt) cm.^-1 while anhydrous V had no absorption in the OH region.

Journal of the American Chemical Society published new progress about 866-23-9. 866-23-9 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Diethyltrichloromethylphosphonate, and the molecular formula is C5H10Cl3O3P, COA of Formula: C5H10Cl3O3P.

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

Perlikowska, Wieslawa published the artcileLithiation of diethyl trichloromethylphosphonate and the transformations of the α-lithiated derivative, Product Details of C5H10Cl3O3P, the publication is Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1996), 2611-2613, database is CAplus.

The lithiation of di-Et trichloromethylphosphonate below -100° leads to a stable α-lithiated derivative, but at temperatures of ∼-80° the lithiation is accompanied by spontaneous reactions leading to tetra-Et (chloromethylene)bisphosphonate as the exclusive product. Possible mechanisms of the reaction are discussed. Thus, treating Cl₃CPO₃Et₂ with BuLi and anhydrous LiCl in Et₂O at -105° gave 74% Cl₂CHPO₃Et₂, whereas reaction with BuLi in Et₂O at -80° gave 95% ClCH(PO₃Et₂)₂.

Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry published new progress about 866-23-9. 866-23-9 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Diethyltrichloromethylphosphonate, and the molecular formula is C5H10Cl3O3P, Product Details of C5H10Cl3O3P.

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

Anisimoviene, Nijole published the artcileIndole-3-acetic acid in chloroplasts: the possibilities of phytohormone fund formation, Computed Properties of 33697-81-3, the publication is Botanica Lithuanica (2007), 13(2), 85-91, database is CAplus.

The transfer of indole-3-acetic acid (IAA) between both IAA synthesizing compartments of the cell-cytoplasm and chloroplast (influx into chloroplasts from cytoplasm and efflux from chloroplasts into cytoplasm) was educed by employing model systems. From the obtained results the presumption on IAA interaction with proteins IAA-transporters another than pin-formed (PINs) or auxin permease (AUX1) in chloroplast membrane was formulated. The possibility of IAA metabolism occurring in this cell compartment was done. The possible role of IAA and auxin-binding proteins (ABPs) complexes formed in chloroplast was discussed.

Botanica Lithuanica 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, Computed Properties of 33697-81-3.

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

Shimojima, Atsushi published the artcileSynthesis of Silylated Derivatives of a Layered Polysilicate Kanemite with Mono-, Di-, and Trichloro(alkyl)silanes, Product Details of C9H20Cl2Si, the publication is Chemistry of Materials (2001), 13(10), 3603-3609, database is CAplus.

Interlayer modification of a layered polysilicate kanemite was performed by silylation with mono-, di-, and trichloro(alkyl)silanes. The introduction of silyl groups into the interlayer region was confirmed by XRD, IR, ¹³C NMR, and ²⁹Si NMR. The layered structures of the silylated products were confirmed by swelling behavior upon adsorption of n-alkyl alcs. The amounts of attached alkylsilyl groups varied with the number of functional groups as well as the alkyl chain length in the silylating agents. The products modified with alkyltrichlorosilanes exhibited various interlayer structures due to the different arrangements and/or conformations of the alkyl chains, depending on the chain lengths. The BET surface areas were relatively large (up to ∼480 m² g^-1) when short-chain alkyltrichlorosilanes were used, and decreased substantially to nonporous structures with increasing chain length. In addition to the inherent six-membered rings in the single layered silicate sheets of kanemite, new five- and six-membered rings were formed onto the silicate frameworks when dichloro- and trichlorosilanes were used for silylation. This leads to a new method for constructing novel organosilicate nanomaterials utilizing layered silicates.

Chemistry of Materials 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 C10H19NO3, Product Details of C9H20Cl2Si.

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

Amagase, Yoko published the artcilePeroxisome proliferator-activated receptor a agonist-induced histidine decarboxylase gene expression in the rat and mouse liver, Related Products of chlorides-buliding-blocks, the publication is Journal of Toxicological Sciences (2020), 45(8), 475-492, database is CAplus.

By anal. of the data from the Toxicogenomics Database (TG-GATEs), histidine decarboxylase gene (Hdc) was identified as largely and commonly upregulated by three fibrates, clofibrate, fenofibrate, and WY-14,643, which are known to induce hepatocellular hypertrophy and proliferation via stimulation of peroxisome proliferator-activated receptor α (PPARα) in rodents. As histamine has been reported to be involved in the proliferation of liver cells, the present study was conducted to focus on Hdc. Among other genes related to histidine and histamine, the expression of the gene of histamine ammonia lyase (Hal) was exclusively mobilized by the three fibrates. The expression of Hdc, which was usually very low in the liver, was increased with the repeated administration of fibrates, and concomitantly, the constitutive expression of Hal was suppressed. An interpretation is that the formation of urocanic acid from histidine under the normal condition switches to the formation of histamine. The mobilization of gene expression of Hdc and Hal by PPARαagonists could not be reproduced in primary cultured hepatocytes. The Hdc mRNA appeared to be translated to a protein which is processed differently from brain but similarly to gastric mucosa. Surprisingly, the fibrates caused hepatic hypertrophy but no induction of Hdc mRNA at all in mice. These results revealed that the changes in the histidine catabolism by PPARα agonists might be partially, but not directly, involved in the hepatocyte proliferation in rats, and there is a large genetic distance even between rat and mouse.

Journal of 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, Related Products of chlorides-buliding-blocks.

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

Amagase, Yoko published the artcilePeroxisome proliferator-activated receptor α agonist-induced histidine decarboxylase gene expression in the rat and mouse liver., Name: Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, the publication is The Journal of toxicological sciences (2020), 45(8), 475-492, database is MEDLINE.

By analysis of the data from the Toxicogenomics Database (TG-GATEs), histidine decarboxylase gene (Hdc) was identified as largely and commonly upregulated by three fibrates, clofibrate, fenofibrate, and WY-14,643, which are known to induce hepatocellular hypertrophy and proliferation via stimulation of peroxisome proliferator-activated receptor α (PPARα) in rodents. As histamine has been reported to be involved in the proliferation of liver cells, the present study was conducted to focus on Hdc. Among other genes related to histidine and histamine, the expression of the gene of histamine ammonia lyase (Hal) was exclusively mobilized by the three fibrates. The expression of Hdc, which was usually very low in the liver, was increased with the repeated administration of fibrates, and concomitantly, the constitutive expression of Hal was suppressed. An interpretation is that the formation of urocanic acid from histidine under the normal condition switches to the formation of histamine. The mobilization of gene expression of Hdc and Hal by PPARα agonists could not be reproduced in primary cultured hepatocytes. The Hdc mRNA appeared to be translated to a protein which is processed differently from brain but similarly to gastric mucosa. Surprisingly, the fibrates caused hepatic hypertrophy but no induction of Hdc mRNA at all in mice. These results revealed that the changes in the histidine catabolism by PPARα agonists might be partially, but not directly, involved in the hepatocyte proliferation in rats, and there is a large genetic distance even between rat and mouse.

The Journal of 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, Name: Ethyl 2-(4-chlorophenoxy)-2-methylpropanoate.

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

Mandal, Mihirbaran published the artcileOvercoming Time-Dependent Inhibition (TDI) of Cytochrome P450 3A4 (CYP3A4) Resulting from Bioactivation of a Fluoropyrimidine Moiety, Application In Synthesis of 871332-95-5, the publication is Journal of Medicinal Chemistry (2018), 61(23), 10700-10708, database is CAplus and MEDLINE.

Herein the authors describe structure-activity relationship (SAR) and metabolite identification (Met-ID) studies that provided insight into the origin of time-dependent inhibition (TDI) of cytochrome P 450 3A4 (CYP3A4) by compound I. Collectively, these efforts revealed that bioactivation of the fluoropyrimidine moiety of I led to reactive metabolite formation via oxidative defluorination and was responsible for the observed TDI. The authors discovered that substitution at both the 4- and 6-positions of the 5-fluoropyrimidine of I was necessary to ameliorate this TDI as exemplified by compound II.

Journal of Medicinal Chemistry published new progress about 871332-95-5. 871332-95-5 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Nitrile,Boronic acid and ester,Benzene,Boronic Acids,Boronic acid and ester, name is (4-Chloro-3-cyanophenyl)boronic acid, and the molecular formula is C7H5BClNO2, Application In Synthesis of 871332-95-5.

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

Tezel, Ulas published the artcileThree-tier methodology for quantification and characterization of naphthenic acids in aqueous solutions, Computed Properties of 23616-79-7, the publication is Preprints of Symposia – American Chemical Society, Division of Fuel Chemistry (2010), 55(2), 435-438, database is CAplus.

A novel, three-tier methodol. developed for the quantification, elucidation of naphthenic acid (NA) distribution and identification of the mol. structure of NAs present in com. NA aqueous mixtures is described. The methodol. was tested on an aqueous solution of TCl NA salts as a model NA mixture Pair-ion extraction with BTBA and consecutive quantification of BTBA or extracted ions with HPLC-UV/Vis and ESI/MS, resp. is used to quantify NAs in the solution at concentrations as low as 0.5 mg/L. The min. detection limit of the PIX method was 2 to 40 times lower than the conventional NA measurement methods. Also the method requires low sample volume and no sample pretreatment. The extract which is used for NA quantification was analyzed by ESI/MS in neg. ionization mode to elucidate NA distribution in the sample. Results showed that the TCl NA mixture is mainly composed of mono and dicyclic carboxylic acids with a carbon number ranging between 10 and 25. The methodol. discussed will help to characterize NAs in crude oil, desalter brine petroleum refining process wastewater, oil-affected natural water resources, as well as to identify those NA compounds which may be potentially toxic in engineered and natural biol. systems.

Preprints of Symposia – American Chemical Society, Division of Fuel Chemistry published new progress about 23616-79-7. 23616-79-7 belongs to chlorides-buliding-blocks, auxiliary class Phase Transfer Catalyst, name is N-Benzyl-N,N-dibutylbutan-1-aminium chloride, and the molecular formula is C16H24BNO2, Computed Properties of 23616-79-7.

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