Design and synthesis of the candesartan key intermediate

Abstract

This paper presents experimental data regarding the synthesis and structural characterization by:1H-NMR, 13C-NMR, IR spectral analysis, melting point and thin layer chromatography of the candesartan key intermediate: methyl 2-[(tert-butoxycarbonyl)amino]-3-nitrobenzoate. In addition, a computational study of predicted molecular parameters, vibrational wavenumbers, frontier molecular orbitals energy diagram, molecular electrostatic potential map and other electronic distributions maps using restricted hybrid HF-DFT SCF calculation has been performed for obtaining the most stable conformer. For the most Stable conformer has been made a series of DFT calculations using the B3LYP levels using the 6-31G * basis set.