grade
purum
assay
≥97.0%
bp
448 °C (lit.)
mp
252-254 °C (lit.)
SMILES string
c1ccc2c(c1)ccc3c4ccccc4ccc23
InChI
1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
InChI key
WDECIBYCCFPHNR-UHFFFAOYSA-N
Preparation Note
λ 268nm，logε 5.10
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A A Toropov et al.
European journal of medicinal chemistry, 43(4), 714-740 (2007-07-17)
Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the