In acid-aminopyrimidine continuum: experimental and computational studies of furan tetracarboxylate-2-aminopyrimidinium salt.

ABSTRACT: Salts and cocrystals are the two important solid forms when a carboxylic acid crystallizes with an aminopyrimidine base such that the extent of proton transfer distinguishes between them. The ΔpK _a value (pK _a(base) - pK _a(acid)) predicts whether the proton transfer will occur or not. However, the ΔpK _a range, 0 < ΔpK _a < 3, is elusive where the formation of cocrystal or salt cannot be predicted. The current study has been done to obtain a generalization in this elusive range with the Cambridge Structural Database (CSD). Based on the generalization, a novel salt (FTCA)^-(2-AP)⁺ of furantetracarboxylic acid (FTCA) with 2-aminopyrimidine (2-AP) is obtained. The structural confirmati

SUBMITTER: Garg U 

PROVIDER: S-EPMC9034213 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature