Bell, C. Cynitha Wise published the artcileStructural, spectroscopic and O-H···O hydrogen bonding interaction on monomer and dimer form of hydroxy phenoxy acetic acid derivatives by experimental and computational techniques, Synthetic Route of 33697-81-3, the publication is Journal of Molecular Structure (2020), 127471, database is CAplus.
Spectral anal. of com. available cardiovascular drug 4-(hydroxyphenoxy)acetic acid (HPAA) was performed by exptl. and theor. IR, Raman, UV-Vis and NMR techniques. The optimized geometry, wavenumber and intensity of the vibrational bands of a monomer and dimer form of hydroxyphenoxy acetic acid and its related compounds were obtained by the d. functional theory (B3LYP) using 6-311 + G(D,P) basis set to reveal the cardiovascular activity of the compound The most stable conformation of the title compound was carried out by potential energy scan anal. to identify the active sites of the mol. The natural bond orbital anal. was performed to analyze the activity of the compound The HOMO-LUMO and MEP analyses were carried out to identify the active part of the mol. This work was extended to calculate the binding energy and cardiovascular active part of the title compound with suitable protein by Autodock software. The mol. descriptors obtained by the DFT method was used for QSAR model and predicting the cytotoxicity of HPAA. Fingerprint plots and Hirshfeld surfaces were used to locate and analyze the mol. surface and bonding interactions and cardiovascular activity in various methodologies utilized in the establishment of the relative energies. 4-(hydroxyphenoxy)acetic acid was screened for its cardiovascular activity.
Journal of Molecular Structure published new progress about 33697-81-3. 33697-81-3 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Benzene,Phenol, name is 3-Chloro-4-hydroxyphenylacetic acid, and the molecular formula is C8H7ClO3, Synthetic Route of 33697-81-3.
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