One-Step, Gram-Scale Synthesis of Caffeine-d 9 from Xanthine and CD3I

Abstract A one-step, gram-scale synthesis of caffeine-d 9 was achieved using xanthine and CD3I. The reaction proceeds at room temperature using dimsyl sodium as base and THF as solvent, and conducting the reaction on a 1-g scale gave caffeine and caffeine-d 9 in 77% and 86% yield, respectively, after recrystallization.