Lipophilicity of regioisomers: A case study on 3(2H)-pyridazinones

László Károlyházy, Diána Szabó, Massud A.S. Anwair, András P. Borosy, Krisztina Takács-Novák, Péter Mátyus

Research output: Article

7 Citations (Scopus)

Abstract

Two pairs of 4- and 5-aminopyridazinone regioisomers were prepared and the logarithm of their octanol/water partition coefficients (log P) was determined experimentally. The experimental log P values of the 4-isomers were found to be significantly higher than those of the respective 5-isomers. The log P values were also calculated by 3DNET, Q log P, GhoseCrippen, Villar, ScilogPUltra and KOWWIN (with EVA) methods. Of them, only the last two methods were able to reproduce the observed tendency.

Original languageEnglish
Pages (from-to)89-91
Number of pages3
JournalJournal of Molecular Structure: THEOCHEM
Volume578
Issue number1-3
DOIs
Publication statusPublished - febr. 14 2002

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ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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