Crystal structure, intermolecular interactions, charge density distribution and ADME properties of 2-Amino-4-methylpyridinium (oxalate) 0.5: An experimental and theoretical study

Abstract

The titled salt was synthesized by adding 2-Amino-4-methyl pyridine and Oxalic acid at 1:1 ratio, crystallizes in P2₁/n space group. The crystal structure of the salt 2-amino-4-methylpyridinium oxalate has been determined from the single crystal X-ray analysis. The crystal structure reveals that a protonation process took place in the solid; this confirms the compound is a salt. The molecular structure of the salt forms hydrogen bonding interactions in the crystal. The crystal structure is stabilized by N–H···O and C–H···O type of interactions. The Hirshfeld surface and 2D fingerprint plot analysis has been performed to understand the weak and strong interactions of the salt molecule. The nitrogen atoms N1 and N2 of 2A4MP are hydrogen bonded with a carboxyl group of oxalate forms a $R_2^2$(8) ring motif via intermolecular interactions N1–H1A···O1, N2–H2B···O2. The QTAIM analysis of electron density at the critical points of intermolecular interactions shows the charge density distribution of weak and strong interactions. The in-silico ADME predicts that the salt exhibits the drug-likeness property, high bioavailability and high gastrointestinal absorption.