Asano, Yasuhisa’s team published research in Agricultural and Biological Chemistry in 1982-05-31 | CAS: 16332-06-2

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

Asano, Yasuhisa published the artcileMicrobial degradation of nitrile compounds. Part V. Aliphatic nitrile hydratase from Arthrobacter sp. J-1. Purification and characterization, COA of Formula: C3H7NO2, the main research area is aliphatic nitrile hydratase Arthrobacter.

Aliphatic nitrile hydratase (I) was purified ∼290-fold with a yield of 10% from the cell-free extract of acetonitrile-grown Arthrobacter species J-1. Purified I was homogeneous by ultracentrifugation and disc gel electrophoresis. I catalyzed the stoichiometric hydration of acetonitrile to form acetamide. I was inducibly formed and then amidase, which hydrolyzed acetamide, was formed. The mol. weight of I was ∼420,000 by gel filtration. I was composed of 2 kinds of subunits with mol. weights of 24,000 and 27,000. The isoelec. point was 3.6. I was active toward low-mol.-weight of 2-5 C atoms. The Km for acetonitrile was 5.78 mM. I was inactivated by SH-group reagents and competitively inhibited by KCN with a Ki of 1.5 μM.

Agricultural and Biological Chemistry published new progress about Arthrobacter. 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

Krueger, Peter J.’s team published research in Canadian Journal of Chemistry in 1967 | CAS: 16332-06-2

Canadian Journal of Chemistry published new progress about Hydrogen bond. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, SDS of cas: 16332-06-2.

Krueger, Peter J. published the artcileAmino group stretching vibrations in primary acid amides, SDS of cas: 16332-06-2, the main research area is AMINO GROUP STRETCHING VIBRATIONS; VIBRATIONS STRETCHING AMINO GROUP; STRETCHING VIBRATIONS AMINO GROUP; AMIDES SPECTRA.

Most primary alkyl, primary α-substituted alkyl, and primary aromatic acid amides exhibit three sharp concentration and temperature dependent absorption bands at 3518 ± 3, 3504 ± 4, and 3486 ± 8 cm.-1, in dilute (0.003M or less) CCl4 solution, just below the fundamental antisymmetric NH2 stretching vibration. These are tentatively assigned to the shifted antisymmetric NH2 stretching vibration in cyclic dimers, cyclic trimers, and cyclic tetramers resp., with increasing NH…O hydrogen bond strength. In all alkyl amides the antisymmetric NH2 band intensity exceeds the symmetric band intensity. Conjugation of the CONH2 group with π-electron systems reverses this intensity relation, except where the acidic NH2 group can form intramol. H bonds. These observations substantiate the previously published views on the nature of the vibrational mechanism of the NH2 group. No evidence is found for enolization of amides in CCl4 solution 31 references.

Canadian Journal of Chemistry published new progress about Hydrogen bond. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, SDS of cas: 16332-06-2.

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

Lei, Tailong’s team published research in Molecular Pharmaceutics in 2017-07-03 | CAS: 16332-06-2

Molecular Pharmaceutics published new progress about Biocompatibility. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, Recommanded Product: 2-Methoxyacetamide.

Lei, Tailong published the artcileADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity, Recommanded Product: 2-Methoxyacetamide, the main research area is drug toxicity modeling prediction lung respiratory; dimension reduction; extreme gradient boosting; machine learning; quantitative structure−activity relationship; respiratory system toxicity.

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 (q2ext = 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 Biocompatibility. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, Recommanded Product: 2-Methoxyacetamide.

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

Liu, Jin’s team published research in Journal of Organic Chemistry in 69 | CAS: 16332-06-2

Journal of Organic Chemistry 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.

Liu, Jin published the artcileA Comparison of Acetyl- and Methoxycarbonylnitrenes by Computational Methods and a Laser Flash Photolysis Study of Benzoylnitrene, SDS of cas: 16332-06-2, the publication is Journal of Organic Chemistry (2004), 69(25), 8583-8593, database is CAplus and MEDLINE.

D. functional theory (DFT), CCSD(T), and CBS-QB3 calculations were performed to understand the chem. and reactivity differences between acetylnitrene (CH3C(:O)N) and methoxycarbonylnitrene (CH3OC(:O)N) and related compounds CBS-QB3 theory alone correctly predicts that acetylnitrene has a singlet ground state. We agree with previous studies that there is a substantial N-O interaction in singlet acetylnitrene and find a corresponding but weaker interaction in methoxycarbonylnitrene. Methoxycarbonylnitrene has a triplet ground state because the oxygen atom stabilizes the triplet state of the carbonyl nitrene more than the corresponding singlet state. The oxygen atom also stabilizes the transition state of the Curtius rearrangement and accelerates the isomerization of methoxycarbonylnitrene relative to acetylnitrene. Acetyl azide is calculated to decompose by concerted migration of the Me group along with nitrogen extrusion; the free energy of activation for this concerted process is only 27 kcal/mol, and a free nitrene is not produced upon pyrolysis of acetyl azide. Methoxycarbonyl azide, on the other hand, does have a preference for stepwise Curtius rearrangement via the free nitrene. The bimol. reactions of acetylnitrene and methoxycarbonylnitrene with propane, ethylene, and methanol were calculated and found to have enthalpic barriers that are near zero and free energy barriers that are controlled by entropy. These predictions were tested by laser flash photolysis studies of benzoyl azide. The absolute bimol. reaction rate constants of benzoylnitrene were measured with the following substrates: acetonitrile (k = 3.4 × 105 M-1 s-1), methanol (6.5 × 106 M-1 s-1), water (4.0 × 106 M-1 s-1), cyclohexane (1.8 × 105 M-1 s-1), and several representative alkenes. The activation energy for the reaction of benzoylnitrene with 1-hexene is -0.06 ± 0.001 kcal/mol. The activation energy for the decay of benzoylnitrene in pentane is -3.20 ± 0.02 kcal/mol. The latter results indicate that the rates of reactions of benzoylnitrene are controlled by entropic factors in a manner reminiscent of singlet carbene processes.

Journal of Organic Chemistry 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

Mugford, Paul F.’s team published research in Journal of the American Chemical Society in 127 | CAS: 16332-06-2

Journal of the American Chemical Society 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, Name: 2-Methoxyacetamide.

Mugford, Paul F. published the artcileUnexpected Subtilisin-Catalyzed Hydrolysis of a Sulfinamide Bond in Preference to a Carboxamide Bond in N-Acyl Sulfinamides, Name: 2-Methoxyacetamide, the publication is Journal of the American Chemical Society (2005), 127(18), 6536-6537, database is CAplus and MEDLINE.

Subtilisin Carlsberg-catalyzed hydrolysis of N-chloroacetyl p-toluenesulfinamide favored cleavage of the sulfinamide (S(O)-N) bond with a minor amount (âˆ?5%) of the expected carboxamide (C(O)-N) bond. The sulfinamide hydrolysis was enantioselective (E âˆ?17) and yielded remaining starting material enriched in the R-enantiomer and achiral product, sulfinic acid and chloroacetamide, as confirmed by mass spectra and NMR. In contrast, the related subtilisin BPN’ and E favored the carboxamide hydrolysis. Hydrolysis of the pseudo-sym. N-p-toluoyl p-toluenesulfinamide, which contains a sulfinamide and a carboxamide in similar steric and electronic environments, gave only sulfinamide cleavage (>10:1) for subtilisin Carlsberg, showing that sulfinamide cleavage is the preferred path even when a similar carboxamide is available.

Journal of the American Chemical Society 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, Name: 2-Methoxyacetamide.

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

Frisell, Wilhelm R.’s team published research in Journal of Biological Chemistry in 217 | CAS: 16332-06-2

Journal of Biological Chemistry 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.

Frisell, Wilhelm R. published the artcileThe binding sites of sarcosine oxidase, Safety of 2-Methoxyacetamide, the publication is Journal of Biological Chemistry (1955), 275-85, database is CAplus.

cf. C.A. 48, 7680h. Methoxyacetate and acetate inhibit the oxidative demethylation of sarcosine by liver mitochondria competitively and to a comyarative degree. When the carboxylate group of either inhibitor is replaced by a less polar substituent, the order of inhibitory activity is COO > CHO â‰?CH2OH > CONH2. Substitution in the terminal Me group decreased the inhibition in the order: Me > CH2F > CH2Cl > CH2Br > CH2I. In the methoxyacetate series, binding is proportional to the nucleophilic character of the β-position: N > O > S > CH2. It is deduced that the carboxylate group is bound to the active surface by an NH4, guanidinium, or other electrophilic substituent, and that the Me group is bound by a hydrocarbon moiety. In addition to these primary sites there is a 3rd site, electrophilic in nature, which binds N, O, or S. From the comparable activity of methoxyacetate and acetate it is deduced that the carboxylate- and Me-binding sites comprise contiguous corners of a square pattern in which the O, N, and S binding site is a 3rd corner. In fitting such a surface, methoxyacetate and sarcosine assume their most compact or square configuration. MeOCH2CO2Et with concentrated NH4OH yielded the amide, m. 97-9° (uncorrected). HSCH2CO2Et treated with MeI in alc. NaOMe and the product hydrolyzed with NaOH yielded S-methylthioglycolic acid, b20 119-20°.

Journal of Biological Chemistry 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

Fu, Yao’s team published research in Journal of the American Chemical Society in 126 | CAS: 16332-06-2

Journal of the American Chemical Society 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, Name: 2-Methoxyacetamide.

Fu, Yao published the artcileFirst-Principle Predictions of Absolute pKa‘s of Organic Acids in Dimethyl Sulfoxide Solution, Name: 2-Methoxyacetamide, the publication is Journal of the American Chemical Society (2004), 126(3), 814-822, database is CAplus and MEDLINE.

MP2/6-311++G(d,p) and B3LYP/6-311++G(2df,p) methods are able to predict the gas-phase acidities of various organic acids with a precision of 2.2 and 2.3 kcal/mol. A PCM cluster-continuum solvation method was developed that could predict the solvation free energies of various neutral, cationic, and anionic organic species in DMSO with a precision of âˆ?.0 kcal/mol. Using these carefully tested methods, the authors successfully predicted the pKa‘s of 105 organic acids in DMSO with a precision of 1.7-1.8 pKa units. The authors also predicted the pKa‘s of a variety of organosilanes in DMSO for the first time using the newly developed methods. This study was one of the first that employed first-principle methods for calculating pKa‘s of unrelated compounds in organic solutions

Journal of the American Chemical Society 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, Name: 2-Methoxyacetamide.

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

Mantel, Mette L. H.’s team published research in Chemistry – A European Journal in 16 | CAS: 16332-06-2

Chemistry – A European Journal 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.

Mantel, Mette L. H. published the artcilePd-catalyzed C-N bond formation with heteroaromatic tosylates, SDS of cas: 16332-06-2, the publication is Chemistry – A European Journal (2010), 16(18), 5437-5442, S5437/1-S5437/52, database is CAplus and MEDLINE.

A protocol for the palladium(0)-catalyzed amidation of heteroaromatic tosylates was successfully developed. The methodol. proved to be effective for a variety of heteroaryl tosylates including the pyridine, pyrimidine, quinoline and quinoxaline ring systems. Successful carbon-nitrogen bond formation with these heteroaryl tosylates could be performed with a wide range of primary amides, oxazolidinones, lactams, anilines and indoles, including one cyclic urea. Moreover, this C-N bond forming reaction provided products with high structural diversity. The coupling reaction was also amenable to scale up applications.

Chemistry – A European Journal 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

Mo, Yi’s team published research in Wuli Huaxue Xuebao in 18 | CAS: 16332-06-2

Wuli Huaxue Xuebao 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, Computed Properties of 16332-06-2.

Mo, Yi published the artcileStudy on highly/accurate quantum chemical calculations carried for a local region of a system, Computed Properties of 16332-06-2, the publication is Wuli Huaxue Xuebao (2002), 18(8), 716-720, database is CAplus.

The method proposed by us to carry out high accurate d. functional calculations in a local region of a large system was applied to the calculation of a series of different type of mols. and the data such as Mulliken charges, bond lengths, bond dissociation energies, the first ionization potentials and electronegativities were obtained. High accuracy calculations for the same set of mols. and the correspondent model mols. with a hydrogen atom replacing the part of a mol. surrounding the local region were also carried out with the conventional method for comparison. It is found that the results obtained by the local high accuracy calculation are in good agreement with those obtained by the conventional high accuracy calculation while the calculated results for the model mols. show larger deviation. The results presented in this paper show further that the local high accuracy calculation method proposed by us is practical and valuable.

Wuli Huaxue Xuebao 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, Computed Properties of 16332-06-2.

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

Chadha, Vijay K.’s team published research in Journal of Medicinal Chemistry in 26 | CAS: 16332-06-2

Journal of Medicinal Chemistry 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, Product Details of C3H7NO2.

Chadha, Vijay K. published the artcileInhibition by carboxamides and sulfoxides of liver alcohol dehydrogenase and ethanol metabolism, Product Details of C3H7NO2, the publication is Journal of Medicinal Chemistry (1983), 26(6), 916-22, database is CAplus and MEDLINE.

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 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, Product Details of C3H7NO2.

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