Category: 16332-06-2

Lei, Tailong published the artcileADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity, SDS of cas: 16332-06-2, the publication is Molecular Pharmaceutics (2017), 14(7), 2407-2421, database is CAplus and MEDLINE.

As a dangerous end point, respiratory toxicity can cause serious adverse health effects and even death. Meanwhile, it is a common and traditional issue in occupational and environmental protection. Pharmaceutical and chem. industries have a strong urge to develop precise and convenient computational tools to evaluate the respiratory toxicity of compounds as early as possible. Most of the reported theor. models were developed based on the respiratory toxicity data sets with one single symptom, such as respiratory sensitization, and therefore these models may not afford reliable predictions for toxic compounds with other respiratory symptoms, such as pneumonia or rhinitis. Here, based on a diverse data set of mouse i.p. respiratory toxicity characterized by multiple symptoms, a number of quant. and qual. predictions models with high reliability were developed by machine learning approaches. First, a four-tier dimension reduction strategy was employed to find an optimal set of 20 mol. descriptors for model building. Then, six machine learning approaches were used to develop the prediction models, including relevance vector machine (RVM), support vector machine (SVM), regularized random forest (RRF), extreme gradient boosting (XGBoost), naïve Bayes (NB), and linear discriminant anal. (LDA). Among all of the models, the SVM regression model shows the most accurate quant. predictions for the test set (q²_ext = 0.707), and the XGBoost classification model achieves the most accurate qual. predictions for the test set (MCC of 0.644, AUC of 0.893, and global accuracy of 82.62%). The application domains were analyzed, and all of the tested compounds fall within the application domain coverage. We also examined the structural features of the compounds and important fragments with large prediction errors. In conclusion, the SVM regression model and the XGBoost classification model can be employed as accurate prediction tools for respiratory toxicity.

Molecular Pharmaceutics published new progress about 16332-06-2. 16332-06-2 belongs to ethers-buliding-blocks, auxiliary class Amine,Aliphatic hydrocarbon chain,Amide,Ether, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, SDS of cas: 16332-06-2.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Das, Rima published the artcileI₂-TEMPO as an efficient oxidizing agent for the one-pot conversion of alcohol to amide using FeCl₃ as the catalyst, Related Products of ethers-buliding-blocks, the publication is Catalysis Communications (2012), 48-53, database is CAplus.

A high yield one-pot method for the synthesis of amides from alcs. is described. The aldehyde was generated in situ using iodine-TEMPO as oxidizing agent followed by intermediate oxime formation through reaction with NH₂OH·HCl and finally rearrangement of oxime catalyzed by FeCl₃.

Catalysis Communications published new progress about 16332-06-2. 16332-06-2 belongs to ethers-buliding-blocks, auxiliary class Amine,Aliphatic hydrocarbon chain,Amide,Ether, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, Related Products of ethers-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Barber, Christopher G. published the artcile1-Amido-1-phenyl-3-piperidinylbutanes – CCR5 antagonists for the treatment of HIV: Part 2, Safety of 2-Methoxyacetamide, the publication is Bioorganic & Medicinal Chemistry Letters (2009), 19(5), 1499-1503, database is CAplus and MEDLINE.

Optimization of a series of 4-piperidinyltriazoles led to the identification of compound 28a which showed good whole cell antiviral activity, excellent selectivity over the hERG ion channel and complete oral absorption.

Bioorganic & Medicinal Chemistry Letters published new progress about 16332-06-2. 16332-06-2 belongs to ethers-buliding-blocks, auxiliary class Amine,Aliphatic hydrocarbon chain,Amide,Ether, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, Safety of 2-Methoxyacetamide.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Manley, Peter J. published the artcileA new synthesis of naphthyridinones and quinolinones: palladium-catalyzed amidation of o-carbonyl-substituted aryl halides, HPLC of Formula: 16332-06-2, the publication is Organic Letters (2004), 6(14), 2433-2435, database is CAplus and MEDLINE.

An alternative to the Friedlaender condensation for the synthesis of naphthyridinones, e.g., I, and quinolinones has been discovered. Palladium-catalyzed amidation of halo aromatics substituted in the ortho position by a carbonyl functional group or its equivalent with primary or secondary amides leads to the formation of substituted naphthyridinones and quinolinones.

Organic Letters published new progress about 16332-06-2. 16332-06-2 belongs to ethers-buliding-blocks, auxiliary class Amine,Aliphatic hydrocarbon chain,Amide,Ether, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, HPLC of Formula: 16332-06-2.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Chadha, Vijay K. published the artcileInhibition by carboxamides and sulfoxides of liver alcohol dehydrogenase and ethanol metabolism, HPLC of Formula: 16332-06-2, the main research area is liver alc dehydrogenase carboxamide sulfoxide; ethanol metabolism carboxamide sulfoxide; alc metabolism carboxamide sulfoxide.

Sulfoxides and amides were tested as inhibitors of liver alc. dehydrogenase  [9031-72-5] and of EtOH [64-17-5] metabolism in rats. With both series of compounds, increasing the hydrophobicity resulted in better inhibition, and introduction of polar groups reduced inhibition. Of the cyclic sulfoxides, tetramethylene sulfoxide (I) [1600-44-8] was the best inhibitor as compared to the tri- [13153-11-2] and pentamethylene analogs [4988-34-5] and other compounds, and it may be a transition-state analog. The most promising compounds, I and isovaleramide  [541-46-8], were essentially uncompetitive inhibitors of purified horse and rat liver alc. dehydrogenases with respect to EtOH as substrate. These compounds also were uncompetitive inhibitors in vivo, which is advantageous since the inhibition is not overcome at higher concentrations of EtOH, as it is with competitive inhibitors, such as pyrazole. The uncompetitive inhibition constants for I and isovaleramide for rat liver alc. dehydrogenase were 200 and 20 μM, resp. in vitro, whereas in vivo the values were 340 and 180 μmol/kg, resp. The differences in the values may be due to metabolism or distribution of the compounds Further studies will be required to determine if isovaleramide or I is suitable for therapeutic purposes.

Journal of Medicinal Chemistry published new progress about Liver. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, HPLC of Formula: 16332-06-2.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Nau, Heinz published the artcileWeak acids may act as teratogens by accumulating in the basic milieu of the early mammalian embryo, Name: 2-Methoxyacetamide, the main research area is acidic drug accumulation fetus teratogenesis.

Among the 11 drugs or chems. which are well-documented human teratogens, 8 (or their main metabolites) are weak acids whereas none is a weak base. Moreover, 23 out of 32 acids tested were teratogenic in at least 1 animal species. The acidic property of drugs may therefore be an important determinant of teratogenicity. The intracellular pH (pHi) of the mouse and rat embryo is higher than that of maternal plasma, as determined by the relative accumulation of dimethadione  [695-53-4]. The antiepileptic drug valproic acid  [99-66-1] and its pharmacol. active unsaturated metabolite accumulate in embryonic tissue to higher concentrations than in maternal plasma, whereas the essentially neutral amide of valproic acid (valpromide  [2430-27-5]) or ethosuximide  [77-67-8] do not accumulate in the embryo; in the rat the pHi of the embryo decreases with advancing gestation; in general agreement with the pH partiton hypothesis, the exposure of the embryo to valproic acid also decreases significantly during that period. Furthermore, the amides of 2 weak acid teratogens, valpromide and methoxyacetamide  [16332-06-2], and ethosuximide, are much less teratogenic than their acid counterparts. Thus, weakly acidic drugs, by virtue of their physicochem. nature, accumulate in the early embryo with its relatively high pHi.

Nature (London, United Kingdom) published new progress about Drugs. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, Name: 2-Methoxyacetamide.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Bolton, P. D. published the artcileHydrolysis of amides. III. Dilute acid hydrolysis of amides of the type RCH2CONH2, COA of Formula: C3H7NO2, the main research area is amides acid hydrolysis kinetics; acid hydrolysis kinetics amides; hydrolysis acid kinetics amides.

Rate constants over a range of temperature, enthalpies of activation, and entropies of activation are reported for the dilute acid hydrolysis of n-valeramide, isovaleramide, 3,3-dimethylbutanamide, phenylacetamide, cyclohexylacetamide, methoxyacetamide, bromoacetamide, and chloroacetamide. The rate constants of the first six amides together with those of two other alkyl-substituted acetamides determined earlier are almost perfectly correlated by the Taft linear steric energy relation. The enthalpies of activation, also, show a linear dependence on the steric parameter, Es. The results obtained for the halo amides indicate that the acid hydrolysis of amides may show a slight sensitivity to polar effects.

Australian Journal of Chemistry published new progress about Entropy. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, COA of Formula: C3H7NO2.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Bordwell, F. G. published the artcileAcidities of carboxamides, hydroxamic acids, carbohydrazides, benzenesulfonamides, and benzenesulfonohydrazides in DMSO solution, Quality Control of 16332-06-2, the main research area is acidity carbon nitrogen oxygen acid; carboxamide acidity; hydroxamic acid acidity; carbohydrazide acidity; benzenesulfonamide acidity; benzenesulfonohydrazide acidity.

A comparison of acidities of 6 series of analogous oxygen, nitrogen, and carbon acids in DMSO solution and the gas phase has shown that the element effect usually causes nitrogen acids to be more acidic than their carbon acid counterparts by an average of 17 ± 5 kcal/mol, and oxygen acids to be more acidic than their nitrogen counterparts by a like amount A much smaller difference was observed between the NH acidities of carboxamides and the CH acidities of ketones (1-2 kcal/mol in DMSO and 7-8 kcal/mol in the gas phase). Equilibrium acidities in DMSO for a number of substituted benzamides, acetamides, N-phenylacetamides, acetoxyhydroxamic acids, benzohydroxamic acids, carbohydrazides, and benzenesulfonamides are reported. Aceto- and benzohydroxamic acids were found to be 9.8 and 10.1 pKHA units more acidic in DMSO, resp., than acetamide and benzamide. In each instance the effect of N-alkylation decreased the acidity more than did O-alkylation, which indicates that the parents are NH, rather than OH, acids in DMSO. Conclusive supporting evidence for the NH acid assignment was provided by the observation that the N-alkylhydroxamic acids exhibited strong homo-H-bonding, whereas the parent acids and the O-alkyl derivatives did not. Oxidation potentials of hydroxamate anions in DMSO are close to those of O-alkylhydroxamate ions, confirming that their conjugate acids are NH acids, but in MeOH they are close to those of N-alkylhydroxamate ion showing that their conjugate acids can act as OH acids in hydroxylic solvents. The N-alkyl- and O-alkylhydroxamic acids exhibited much stronger chelating power toward K+, Na+, and Li+ ions than did the parent acids.

Journal of Organic Chemistry published new progress about Acidity. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, Quality Control of 16332-06-2.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Guan, Qingqing published the artcileBiodiesel from transesterification at low temperature by AlCl3 catalysis in ethanol and carbon dioxide as cosolvent: Process, mechanism and application, Quality Control of 16332-06-2, the main research area is biodiesel aluminum chloride ethanol carbon dioxide temperature catalysis; ethanol carbon dioxide temperature catalysis transesterification mechanism.

Finding a more efficient method for the transesterification of triglycerides to biodiesel fuel (BD) is important in today’s world. In this study, transesterification of trilaurin was carried out in a solution containing 4 wt% of the Lewis acid AlCl3 dissolved in a cosolvent of ethanol and 5 MPa CO2. A conversion rate of over 90% was achieved within 1 h at the low temperature of 180°C. The process indicates a co-catalytic effect of the Lewis acid and CO2. We postulate several key steps for the mechanism. First, the CO2-ethanol mixture enhances the hydrogen bonding, increasing the concentration of C2H5O·. Second AlCl3 attacks the oxygen of C-O-C to weaken the bonds to form carbonyl carbon OR1, which is then easily attacked by C2H5O· to give the transesterified product (C2H4COOR1). Third, AlCl3 is finally replaced by H to form glycerin (GL) and intermediates, such as unmethyl esterified compounds (uME). AlCl3 was used as a flocculant and catalyst for converting waste cooking oil (WCO) to BD. The process achieved 97% free fatty acid (FFA) conversion at 120 °C in 90 min, making it one of the most efficient systems available for WCO recovery. AlCl3 was also successfully applied to microalgae, signaling the potential for a process that combines harvesting, lipid extraction, and transesterification, leading to fully integrated, microalgae-based BD production

Applied Energy published new progress about Activation energy. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, Quality Control of 16332-06-2.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Tamura, Masazumi published the artcileSubstrate-Specific Heterogeneous Catalysis of CeO2 by Entropic Effects via Multiple Interactions, Application of 2-Methoxyacetamide, the main research area is Substrate Specific heterogeneous catalysis ceria entropic effect multiple interaction; hydration reaction nitrogen heterocycle nitrile kinetics ceria carboxamide; enzyme inspired synthetic catalyst.

Achieving complete substrate specificity through multiple interactions like an enzyme is one of the ultimate goals in catalytic studies. Herein, we demonstrate that multiple interactions between the CeO2 surface and substrates are the origin of substrate-specific hydration of nitriles in water by CeO2, which is exclusively applicable to the nitriles with a heteroatom (N or O) adjacent to the α-carbon of the CN group but is not applicable to the other nitriles. Kinetic studies reveal that CeO2 reduces the entropic barrier (TΔS‡) for the reaction of the former reactive substrate, leading to 107-fold rate enhancement compared with the latter substrate. D. functional theory (DFT) calculations confirmed multiple interaction of the reactive substrate with CeO2, as well as preferable approximation and alignment of the nitrile group of the substrate to the active OH group on CeO2 surface. This can lead to the reduction of the entropic barrier. This is the first example of an entropy-driven substrate-specific catalysis of a nonporous metal oxide surface, which will provide a new design strategy for enzyme-inspired synthetic catalysts.

ACS Catalysis published new progress about Activation energy. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, Application of 2-Methoxyacetamide.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem