Tag: M.W=100-150

Kar, Supratik published the artcileQSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors, SDS of cas: 6972-05-0, the publication is Journal of Hazardous Materials (2010), 177(1-3), 344-351, database is CAplus and MEDLINE.

One of the major economic alternatives to exptl. toxicity testing is the use of quant. structure-activity relationships (QSARs) which are used in formulating regulatory decisions of environmental protection agencies. In this background, we have modeled a large diverse group of 297 chems. for their toxicity to Daphnia magna using mechanistically interpretable descriptors. Three-dimensional (3D) (electronic and spatial) and two-dimensional (2D) (topol. and information content indexes) descriptors along with physicochem. parameter log K _o/w (n-octanol/water partition coefficient) and structural descriptors were used as predictor variables. The QSAR models were developed by stepwise multiple linear regression (MLR), partial least squares (PLS), genetic function approximation (GFA), and genetic PLS (G/PLS). All the models were validated internally and externally. Among several models developed using different chemometric tools, the best model based on both internal and external validation characteristics was a PLS equation with 7 descriptors and three latent variables explaining 67.8% leave-one-out predicted variance and 74.1% external predicted variance. The PLS model suggests that higher lipophilicity and electrophilicity, less neg. charge surface area and presence of ether linkage, hydrogen bond donor groups and acetylenic carbons are responsible for greater toxicity of chems. The developed model may be used for prediction of toxicity, safety and risk assessment of chems. to achieve better ecotoxicol. management and prevent adverse health consequences.

Journal of Hazardous Materials published new progress about 6972-05-0. 6972-05-0 belongs to catalysis-chemistry, auxiliary class Thiourea,Amine,Aliphatic hydrocarbon chain,Amide, name is 1,1-Dimethylthiourea, and the molecular formula is C3H8N2S, SDS of cas: 6972-05-0.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Govers, H. published the artcileExperimental determination and prediction of partition coefficients of thioureas and their toxicity to Photobacterium phosphoreum, Product Details of C3H8N2S, the publication is Chemosphere (1986), 15(4), 383-93, database is CAplus.

The partition coefficients between n-octanol and water of 11 thioureas (e.g., thiourea??[62-56-6] and N-methylthiourea??[598-52-7]) were determined via the shake-flask method. Moderately high to high correlation coefficients were calculated for the linear correlation between these partition coefficients and HPLC capacity factors, mol. connectivity indexes, Rekker partition coefficients, and mol. weight The combined ¹¦Ö^v plus ⁵¦Ö^vCH/⁶¦Ö^vCH (ring-) connectivity indexes were the best predictors. A crude Rekker fragmental value of 2.72 was derived for the thioureic fragment (NCSN). The toxicities of 10 thioureas to P. phosphoreum, determined via the microtox test, appeared to be correlated moderately high to partition coefficients as well as HPLC capacity factors, mol. connectivity, and mol. weight

Chemosphere published new progress about 6972-05-0. 6972-05-0 belongs to catalysis-chemistry, auxiliary class Thiourea,Amine,Aliphatic hydrocarbon chain,Amide, name is 1,1-Dimethylthiourea, and the molecular formula is C3H8N2S, Product Details of C3H8N2S.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Niu, Ben published the artcilePhotoredox Polyfluoroarylation of Alkyl Halides via Halogen-Atom-Transfer, SDS of cas: 118-90-1, the publication is Organic Letters (2022), 24(3), 916-920, database is CAplus and MEDLINE.

The first polyfluoroarylation of unactivated alkyl halides RX (R = n-nonyl, cyclohexyl, adamantan-1-yl, 1-[(thiophen-2-yl)carbonyl]piperidin-4-yl, etc.; X = I, Br) e.g., I via halogen-atom-transfer process was described. This method converts primary, secondary, and tertiary alkyl halides into the resp. polyfluoroaryl compounds e.g., 3-(perfluorophenyl)butyl 4-methoxybenzoate in good yields in the presence of amide, carbamate, ester, aromatic and sulfonamide moieties including derivatives of complex bioactive mols. Mechanistic work revealed that this transformation proceeds through an alkyl radical generated after a halogen-atom-transfer.

Organic Letters published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, SDS of cas: 118-90-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Zhang, Zongchao published the artcileFTIR study of novel palladium trimethylphosphine carbonyl clusters encaged in zeolite Y, HPLC of Formula: 6972-05-0, the publication is Polyhedron (1991), 10(7), 673-81, database is CAplus.

Green Pd(Me₃P)(CO)₂ (TMPC) clusters in zeolite Y were prepared using a ship-in-a-bottle method. Me₃P (TMP) ligands stabilize Pd clusters of small nuclearity; they preferentially coordinate to the corner Pd atoms. Absorption bands of triply-bonded CO (1886 cm^-1) are observed only for samples with initially large Pd nuclearity (x > 4). Bands at 1960 and 1950 cm^-1, attributed to doubly-bonded CO in a butterfly configuration, dominate the IR spectra. The Pd core in Pd TMPC clusters is electron-rich, in comparison to Pd single crystals, due to electron donation from phosphorus to the Pd. The spectra of the zeolite encaged clusters differ from those reported for PdR₃P (R = alkyl) such as Et and Bu) clusters in solution with nuclearity varying 4-38. Zeolite encaged Pd TMPC clusters are stable at 200¡ã in a flow of H₂ + CO. At 300¡ã, the TMP ligands decompose and poison the Pd particles.

Polyhedron published new progress about 6972-05-0. 6972-05-0 belongs to catalysis-chemistry, auxiliary class Thiourea,Amine,Aliphatic hydrocarbon chain,Amide, name is 1,1-Dimethylthiourea, and the molecular formula is C10H10O2, HPLC of Formula: 6972-05-0.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Ahmed, Atteeque published the artcileNovel adamantyl clubbed iminothiazolidinones as promising elastase inhibitors: design, synthesis, molecular docking, ADMET and DFT studies, Synthetic Route of 118-90-1, the publication is RSC Advances (2022), 12(19), 11974-11991, database is CAplus and MEDLINE.

Porcine Pancreatic Elastase (PPE) is a serine protease that is homologous to trypsin and chymotrypsin that are involved in various pathologies like inflammatory disease, Chronic Obstructive Pulmonary Disease (COPD), acute respiratory distress syndrome, cystic fibrosis, and atherosclerosis. PPE if remained uninhibited would lead to digestion of important connective tissue. We developed new structurally diverse series of adamantyl-iminothiazolidinone hybrids to divulge elastase inhibition assay. To identify potent derivatives, in silico screening was conducted and in vitro studies disclosed that the compounds 5a, 5f, 5g, and 5h showed excellent binding energies and low IC50 values. In silico studies including mol. docking, DFT studies (using the B3LYP/SVP basis set in the gas phase) drug likeness scores and mol. dynamic simulation studies were conducted to evaluate protein-ligand interactions and to determine the stability of top ranked conformation. In silico studies further supported the results of in vitro experiments and suggest these derivatives as novel inhibitors of elastase enzyme.

RSC Advances published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C8H8O2, Synthetic Route of 118-90-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Mercer, Sean M. published the artcileDesign, synthesis, and solution behaviour of small polyamines as switchable water additives, Recommanded Product: Propane-1,3-diamine dihydrochloride, the publication is Green Chemistry (2012), 14(3), 832-839, database is CAplus.

The practice of adding salt to water to induce salting out of contaminants or to break emulsions and suspensions is generally avoided industrially because of the expense of the necessary treatment of the salty water afterwards. However, the use of switchable water, an aqueous solvent with switchable ionic strength, allows for reversible generation and elimination of salts in aqueous solution, through the introduction and removal of CO₂. In the effort to improve the efficiency of these switchable salts, a phys. study modeling their reactivity and solution behavior has been performed, resulting in a set of design principles for future switchable water additives. The resulting polyamines synthesized using this template show the highest efficiency recorded for a switchable water additive.

Green Chemistry published new progress about 10517-44-9. 10517-44-9 belongs to catalysis-chemistry, auxiliary class Salt,Amine,Aliphatic hydrocarbon chain, name is Propane-1,3-diamine dihydrochloride, and the molecular formula is C3H12Cl2N2, Recommanded Product: Propane-1,3-diamine dihydrochloride.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Schermuly, Isabel I. published the artcileDietary methionine source alters the lipidome in the small intestinal epithelium of pigs, Application In Synthesis of 63-68-3, the publication is Scientific Reports (2022), 12(1), 4863, database is CAplus and MEDLINE.

Methionine (Met) as an essential amino acid has key importance in a variety of metabolic pathways. This study investigated the influence of three dietary Met supplements (0.21% L-Met, 0.21% DL-Met and 0.31% DL-2-hydroxy-4-(methylthio)butanoic acid (DL-HMTBA)) on the metabolome and inflammatory status in the small intestine of pigs. Epithelia from duodenum, proximal jejunum, middle jejunum and ileum were subjected to metabolomics anal. and qRT-PCR of caspase 1, NLR family pyrin domain containing 3 (NLRP3), interleukins IL1¦Â, IL8, IL18, and transforming growth factor TGF¦Â. Principal component anal. of the intraepithelial metabolome revealed strong clustering of samples by intestinal segment but not by dietary treatment. However, pathway enrichment anal. revealed that after L-Met supplementation polyunsaturated fatty acids (PUFA) and tocopherol metabolites were lower across small intestinal segments, whereas monohydroxy fatty acids were increased in distal small intestine. Pigs supplemented with DL-HMTBA showed a pronounced shift of secondary bile acids (BA) and sphingosine metabolites from middle jejunum to ileum. In the amino acid super pathway, only histidine metabolism tended to be altered in DL-Met-supplemented pigs. Diet did not affect the expression of inflammation-related genes. These findings suggest that dietary supplementation of young pigs with different Met sources selectively alters lipid metabolism without consequences for inflammatory status.

Scientific Reports published new progress about 63-68-3. 63-68-3 belongs to catalysis-chemistry, auxiliary class Natural product, name is (S)-2-Amino-4-(methylthio)butanoic acid, and the molecular formula is C5H11NO2S, Application In Synthesis of 63-68-3.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Myers, Joseph F. published the artcileSynthesis and study of a nickel(II) complex containing a macrocyclic ligand derived from 1,3-diaminopropane and methyl vinyl ketone1, Name: Propane-1,3-diamine dihydrochloride, the publication is Inorganic Chemistry (1973), 12(6), 1238-45, database is CAplus.

The macrocyclic complex I can be synthesized from 1,3-diaminopropane and Me vinyl ketone in the presence of both Ni(II) and H ions. Several derivatives of I are described including 2 where the macrocyclic ligand must be present in a folded configuration within a 6-coordinate complex. The detailed description of the separation and purification of 2 interconvertible isomeric complexes is presented. These isomers are the meso and racemic forms.

Inorganic Chemistry published new progress about 10517-44-9. 10517-44-9 belongs to catalysis-chemistry, auxiliary class Salt,Amine,Aliphatic hydrocarbon chain, name is Propane-1,3-diamine dihydrochloride, and the molecular formula is C3H12Cl2N2, Name: Propane-1,3-diamine dihydrochloride.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Schroth, Werner published the artcileSynthesis and chemical behavior of 6-sec-amino-1,3-thiazine-2-thiones, Application In Synthesis of 6972-05-0, the publication is Monatshefte fuer Chemie (1988), 119(4), 463-76, database is CAplus.

The title compounds I (R = H, Me, OMe, Cl, Br; NR¹R² = pyrrolidino, piperidino, morpholino) have been prepared by ring transformation reactions of the isomeric 2-sec-amino-1,3-thiazine-6-thiones II (NR³R⁴ = NMe₂, pyrrolidino, morpholino) via R²R¹NCSCH:C(C₆H₄R-4)NHCSNR³R⁴ (III) and via cyclocondensation reactions of thiocarboxamides R²R¹NCSCH:C(C₆H₄R-4)NH₂, and R²R¹N⁺:CClCH:C(C₆H₄R-4)OEt BF₄^– obtained from 4-RC₆H₄COCH:CCl₂. The pathways differ specifically in scope and limitations. On the other hand III also react with alkylating agents to give 2,6-di-sec-amino-1,3-thiazinium salts, which are also available via alkylation of I and aminolysis.

Monatshefte fuer Chemie published new progress about 6972-05-0. 6972-05-0 belongs to catalysis-chemistry, auxiliary class Thiourea,Amine,Aliphatic hydrocarbon chain,Amide, name is 1,1-Dimethylthiourea, and the molecular formula is C3H8N2S, Application In Synthesis of 6972-05-0.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Ariyo Olusegun, Moses published the artcileUnderstanding the role of flexible alkyl-¦Á,¦Ø-diamine linkers on the substitution behavior of dinuclear trans-platinum(II) complexes: A kinetic and mechanistic study, Formula: C3H8N2S, the publication is Inorganica Chimica Acta (2021), 120420, database is CAplus.

An investigation of the role of flexible alkyl-¦Á,¦Ø-diamine linkers on the substitution behavior of dinuclear trans-platinum(II) complexes. The substitution reactions of four dinuclear trans-platinum(II) complexes viz. [[PtNH₃Cl₂]₂-¦Ì-NH₂(CH₂)₂NH₂] (P12), [[PtNH₃Cl₂]₂-¦Ì-NH₂(CH₂)₃NH₂] (P13), [[PtNH₃Cl₂]₂-¦Ì-NH₂(CH₂)₄NH₂] (P14) and [[PtNH₃Cl₂]₂-¦Ì-NH₂(CH₂)₅NH₂] (P15) with three neutral thiourea-based nucleophiles specifically: thiourea (TU), N-methyl-2-thiourea (MTU) and N,N-dimethyl-2-thiourea (DMTU) were studied quant. under pseudo-first-order condition as function of concentration and temperature by conventional UV-Visible and stopped-flow spectrophotometers. The ligand substitution reaction of the complexes proceeds in veritably three consecutive steps. Each step follows first-order kinetics with the resp. complex and nucleophile. The pseudo first order rate constants, ko_bs(₁/₂/₃), for sequential substitution of the chlorido ligands, the ammine, and subsequent displacement of the linker obeyed the rate law: ko_bs(₁/₂/₃) = k(₁/₂/₃)[NU]. The ligand substitution reactions were driven by both electronic and steric factors. However, our findings revealed that upon the substitution of the chlorido ligands by the nucleophiles at the platinum centers, the ¦Ò-donor capacity via inductive effect of these electron-rich nucleophiles over compensate the steric strain imposed by the nucleophiles and by the alkanediamine linker at the substitution sites. Consequently, electronic factors governed the overall reaction pattern of these complexes. ¹⁹⁵Pt NMR results confirmed the simultaneous substitution of all the chlorido ligands by thiourea-based nucleophiles, followed by the subsequent but successive displacement of the ammine groups and the flexible alkanediamine linker from the metal centers. The order of reactivity of the nucleophiles with the complexes decreases with the increase in steric bulk in the nucleophiles: TU > MTU > DMTU. The small pos. enthalpy and the large but neg. entropy confirm the associative mode of activation for all the studied complexes. Computational modeling using d. functional theory (DFT) calculations was employed to rationalize the kinetic trends.

Inorganica Chimica Acta published new progress about 6972-05-0. 6972-05-0 belongs to catalysis-chemistry, auxiliary class Thiourea,Amine,Aliphatic hydrocarbon chain,Amide, name is 1,1-Dimethylthiourea, and the molecular formula is C3H8N2S, Formula: C3H8N2S.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia