New discoveries in chemical research and development in 2021, The transformation of simple hydrocarbons into more complex and valuable products via catalytic C–H bond functionalisation has revolutionised modern synthetic chemistry. 104-57-4, Name is Benzyl formate, SMILES is O=COCC1=CC=CC=C1, in an article , author is Karczmarzyk, Zbigniew, once mentioned of 104-57-4, Recommanded Product: Benzyl formate.
The crystal and molecular structures of the title 2-[(4-phenylpiperazin-1-yl)ethyl], 6, and 2-[(4-methylpiperazin-1-yl)methyl], 7, derivatives of isothiazolo[5,4-b]pyridine were determined. The molecular packing in 6 is influenced by C-H center dot center dot center dot X (X = N, O) hydrogen bonds and pi center dot center dot center dot pi interactions of the pairs of isothiazolopyridine rings belonging to inversion related molecules. The crystal structure of 7 contains the net of O-H center dot center dot center dot N and C-H center dot center dot center dot O intermolecular hydrogen bonds. Moreover, isothiazole and pyridine rings show significant stacking with the shortest pi center dot center dot center dot pi distances of 3.453 angstrom. The conformations of the molecules 6 and 7 were compared with those observed in the crystals of related analgesic 4-arylpiperazine (2, 3) and 4-arylpiperidine (4, 5) derivatives of isothiazolopyridine of Mannich base type. Additionally, the computational investigations using semi-empirical AMI and RHF/6-31G** ab initio methods are performed within series 2-7 in order to find correlation between geometrical and electronic parameters of the molecules and their analgesic action. Results of the theoretical calculations show that the charge distribution on the piperazine N atoms is correlated with conformation of the (4-arylpiperazin-1-yl)methyl side chain and analgesic action of isothiazolopyridines analyzed. (C) 2007 Elsevier B.V. All rights reserved.
The proportionality constant is the rate constant for the particular unimolecular reaction. the reaction rate is directly proportional to the concentration of the reactant. In my other articles, you can also check out more blogs about 104-57-4. Recommanded Product: Benzyl formate.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com