Lewis, Susan J.; Mirrlees, Margaret S.; Taylor, Peter J. published the artcile< Rationalizations among heterocyclic partition coefficients. Part 2: The azines>, SDS of cas: 5182-90-1, the main research area is azine structure partition coefficient; LFER azine.
π-Values (partition substituent constants) of 246 azines are given and discussed in terms of Δπ, the difference in π-value from that expected for C6H6. It is shown that Δπ is close to zero for alkyl and most halogen groups, but for polar substituents capable of H bonding it may be as high as φ1.6. Except for peri-positions, these Δπ-values may be correlated by a set of equations specific for different types of substituent position and containing terms which sep. parameterize proton-donor and -acceptor ability. The rationale behind this treatment is justified in terms of the nature of the octanol-H2O partitioning process and the manner in which electronic effects are expected to operate, in this context and that of the individual mol. Other topics discussed include: reasons for deviations among “”irregular”” substituents; the special problems of peri-positions; multisubstitution; and some consequences of this anal. for other types of compound
Quantitative Structure-Activity Relationships published new progress about Molecular structure-property relationship, partition. 5182-90-1 belongs to class quinoxaline, and the molecular formula is C9H7N3O, SDS of cas: 5182-90-1.
Referemce:
Quinoxaline – Wikipedia,
Quinoxaline | C8H6N2 | ChemSpider