Yamagami, Chisako published the artcileHydrophobicity parameter of diazines IV: a new hydrogen-accepting parameter of monosubstituted (di)azines for the relationship of partition coefficients in different solvent systems, Application of Ethyl pyrimidine-2-carboxylate, the main research area is hydrophobicity diazine hydrogen accepting parameter scale; monosubstituted azine partition solvent effect LFER hydrophobicity.
The authors recently proposed a new H-accepting scale, SHA, for each member of the substituted (di)azine series from the heat of formation calculated under various dielec. environments by the COSMO method. The SHA scale was used to examine relations between log PCL (PCL: CHCl3/H2O partition coefficient) and log Poct (Poct: 1-octanol/H2O partition coefficient) for each of the 2-substituted pyridine (I), monosubstituted pyrazine (II), and pyrimidine (III) series. This SHA parameter worked nicely, representing the H-accepting effect of the solute mol. A correlation equation with excellent quality, such as log PCL = a log Poct + sSHA + constant, was obtained for each series. The authors further defined the parameter SHA/PY, derived from SHA values for the heterocyclic series by shifting the reference points to unsubstituted pyridine, to unify sep. derived correlation equations. Thus, the correlation between log PCL and log Poct for all combined data of three series was derived by using a single equation as log PCL = a log Poct + sSHA/PY + constant The SHA parameters were reasonably considered as being free-energy related, and the rationale for the H-bond-acceptor scale was presented.
Journal of Pharmaceutical Sciences published new progress about Correlation analysis. 42839-08-7 belongs to class pyrimidines, name is Ethyl pyrimidine-2-carboxylate, and the molecular formula is C7H8N2O2, Application of Ethyl pyrimidine-2-carboxylate.
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia