SYNTHESIS EVALUATION AND QUANTUM MECHANICAL CHARACTERIZATION OF CYCLOHEXYLAMINE CONTAINING DERIVATIVES OF METHYLXANTHINE

Abstract

The synthesis of methylxanthine derivatives could provide a sound approach to developing new analogues with similar or novel pharmacological profiles. The synthesis of six new compounds: two derivatives of 8-substituted-1,3,7-trimethylxanthine and four derivatives of 1-propyl-3,7-dimethylxanthine containing a cyclohexyl fragment, are presented. The structures were confirmed by elemental analyses using Furrier Transform Infrared Spectroscopy (FTIR) and Nuclear Magnetic Resonance (NMR) spectral data. The chemical reactivity of the new molecules was assessed, based on computed values for their electrophilicity index, molecular hardness, and chemical potential. The structures were identified as hard molecules, relatively inert to electrophilic attack, whereas Compound10d was outlined as the most prominent for accepting electrons.