Conformer-specific partition coefficient: Theory and determination

B. Noszál, Márta Kraszni

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The first conformer-specific partition coefficients are presented. Relationships between the macroscopic and the rotamer-specific partition coefficients are deduced. Constituents of the determination are shown to be the conformer (rotamer) mole fractions in both solvents and the macroscopic partition coefficient. Feasibility of the method is exemplified on amphetamine, a flexible molecule of psychostimulant activity. Partition coefficients of the most hydrophilic and most lipophilic amphetamine rotamers differ by a factor of 1.4. The conformer-specific partition coefficients are interpreted in terms of intramolecular interactions of the moieties, which are modulated by solvation effects on the rotamer-specific group settings.

Original languageEnglish
Pages (from-to)1066-1068
Number of pages3
JournalJournal of Physical Chemistry B
Volume106
Issue number5
DOIs
Publication statusPublished - Feb 7 2002

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Solvation
Amphetamine
partitions
amphetamines
Molecules
coefficients
solvation
molecules
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Conformer-specific partition coefficient : Theory and determination. / Noszál, B.; Kraszni, Márta.

In: Journal of Physical Chemistry B, Vol. 106, No. 5, 07.02.2002, p. 1066-1068.

Research output: Contribution to journalArticle

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