Synthesis, spectroscopic and electrochemical characterization of secnidazole esters

Abstract We report a low-cost, less toxic to environment and simple method for the esterification of secnidazole. This is first comprehensive structural characterization of novel secnidazole esters by the spectroscopic and electrochemical methods. The important EIMS fragmentation analysis showed unique contribution of heteroatom bonds explained by the fragmentation patterns. These peaks originate from the loss of single electron, loss of HCN, M-O, M-NO, M-NO 2 , M-C 7 H 10 N 3 O 3 , and M-C 8 H 10 N 3 O 4 . The comparison of 13 C NMR predicted values with the experimental values showed that ChemBioDraw Ultra 14.0 has advantage of predicting aromatic (sp 2 ) carbons, while MestReNova 6.1 predicts sp 3 hybrid carbons more accurately. The electrochemical properties indicated an irreversible oxidation process and reversible reduction process in these ester molecules similar to the parent secnidazole.