Haas, Brittany C. published the artcilePredicting relative efficiency of amide bond formation using multivariate linear regression, Safety of (2-Methoxyphenyl)methanamine, the publication is Proceedings of the National Academy of Sciences of the United States of America (2022), 119(16), e2118451119, database is CAplus and MEDLINE.
Herein, the development of statistical models correlating measured rates to phys. organic descriptors to enable the prediction of reaction rates for untested carboxylic acid/amine pairs was reported. The key to the success of this endeavor was the development of an end-to-end data science-based work flow to select a set of coupling partners that were appropriately distributed in chem. space to facilitate statistical model development. By using a parameterization, dimensionality reduction, and clustering protocol, a training set was identified. Reaction rates for a range of carboxylic acid and primary alkyl amine couplings utilizing carbonyldiimidazole (CDI) as the coupling reagent were measured. The collected rates span five orders of magnitude, confirming that the designed training set encompasses a wide range of chem. space necessary for effective model development. Regressing these rates with high-level d. functional theory (DFT) descriptors allowed for identification of a statistical model wherein the mol. features of the carboxylic acid are primarily responsible for the observed rates. Finally, out-of-sample amide couplings are used to determine the limitations and effectiveness of the model.
Proceedings of the National Academy of Sciences of the United States of America published new progress about 6850-57-3. 6850-57-3 belongs to ethers-buliding-blocks, auxiliary class Amine,Benzene,Ether, name is (2-Methoxyphenyl)methanamine, and the molecular formula is C8H11NO, Safety of (2-Methoxyphenyl)methanamine.
Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem