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

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

Research output: Contribution to journalArticle

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
DOIs
Publication statusPublished - Feb 14 2002

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Isomers
isomers
Extravehicular Activity
extravehicular activity
Octanols
logarithms
partitions
tendencies
Water
coefficients
water

Keywords

  • 3(2H)-pyridazinones
  • 3DNET
  • Ghose-crippen
  • KOWWIN
  • Log P
  • Q log P
  • ScilogPUltra
  • Viliar

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Lipophilicity of regioisomers : A case study on 3(2H)-pyridazinones. / Károlyházy, László; Szabó, Diána; Anwair, Massud A S; Borosy, András P.; Takács-Novák, K.; Mátyus, P.

In: Journal of Molecular Structure: THEOCHEM, Vol. 578, 14.02.2002, p. 89-91.

Research output: Contribution to journalArticle

Károlyházy, László ; Szabó, Diána ; Anwair, Massud A S ; Borosy, András P. ; Takács-Novák, K. ; Mátyus, P. / Lipophilicity of regioisomers : A case study on 3(2H)-pyridazinones. In: Journal of Molecular Structure: THEOCHEM. 2002 ; Vol. 578. pp. 89-91.
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