New discoveries in chemical research and development in 2021, Chemistry involves the study of all things chemical – chemical processes, how they change and how they react in certain situations. 103-60-6, Name is 2-Phenoxyethyl isobutyrate, SMILES is CC(C)C(OCCOC1=CC=CC=C1)=O, in an article , author is Karczmarzyk, Zbigniew, once mentioned of 103-60-6, Safety of 2-Phenoxyethyl isobutyrate.
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.
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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com