grade
purum
assay
≥98.0% (GC)
refractive index
n20/D 1.557
bp
193-194 °C (lit.)
mp
1.5-2.5 °C (lit.)
density
0.956 g/mL at 20 °C, 0.956 g/mL at 25 °C (lit.)
SMILES string
CN(C)c1ccccc1
InChI
1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
InChI key
JLTDJTHDQAWBAV-UHFFFAOYSA-N
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Alfonso Pérez-Garrido et al.
Bioorganic & medicinal chemistry, 17(2), 896-904 (2008-12-06)
This paper reports a QSAR study for predicting the complexation of a large and heterogeneous variety of substances (233 organic compounds) with beta-cyclodextrins (beta-CDs). Several different theoretical molecular descriptors, calculated solely from the molecular structure of the compounds under investigation
Giulia Caron et al.
Journal of medicinal chemistry, 48(9), 3269-3279 (2005-04-29)
Growing interest in the use of both the logarithm of the partition coefficient of the neutral species in the alkane/water system (log P(N)(alk)) and the difference between log P(N)(oct) (the logarithm of the partition coefficient of the neutral species in