Conformer-specific partition coefficient: Theory and determination

dc.contributor.author	Noszál, Béla
dc.contributor.author	Kraszni, Márta
dc.date.accessioned	2023-06-14T11:41:57Z
dc.date.available	2023-06-14T11:41:57Z
dc.date.issued	2002
dc.identifier	0037034425
dc.identifier.citation	journalVolume=106;journalIssueNumber=5;journalTitle=JOURNAL OF PHYSICAL CHEMISTRY B;pagerange=1066-1068;journalAbbreviatedTitle=J PHYS CHEM B;
dc.identifier.uri	http://repo.lib.semmelweis.hu//handle/123456789/9441
dc.identifier.uri	doi:https://doi.org/10.1021/jp013823z
dc.description.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.
dc.format.extent	1066-1068
dc.relation.ispartof	urn:issn:1520-6106
dc.title	Conformer-specific partition coefficient: Theory and determination
dc.type	Journal Article
dc.date.updated	2023-05-11T13:46:15Z
dc.language.rfc3066	en
dc.rights.holder	NULL
dc.identifier.mtmt	1478241
dc.identifier.wos	000173692100026
dc.contributor.institution	Gyógyszerészi Kémiai Intézet