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Basic Information
CAS No.: 374067-80-8
Name: 4-[(4,6-Dihydroxy-2-pyrimidinyl)amino]benzonitrile
Molecular Structure:
Molecular Structure of 374067-80-8 (4-[(4,6-Dihydroxy-2-pyrimidinyl)amino]benzonitrile)
Formula: C11H8N4O2
Molecular Weight: 228.21
Synonyms: Benzonitrile,4-[(1,4-dihydro-6-hydroxy-4-oxo-2-pyrimidinyl)amino]- (9CI);Benzonitrile,4-[(1,6-dihydro-4-hydroxy-6-oxo-2-pyrimidinyl)amino]-;
Density: 1.443 g/cm3
PSA: 102.06000
LogP: 1.57608
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Chemistry

Product Name: 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
Molecular Structure:

Molecular Formula: C11H8N4O2
Molecular Weight: 228.21
CAS NO: 374067-80-8 
H bond acceptors: 6
H bond donors: 3
Freely Rotating Bonds: 2
Polar Surface Area: 97.51 Å2
Index of Refraction: 1.696
Molar Refractivity: 60.92 cm3
Molar Volume: 158.1 cm3
Surface Tension: 63.9 dyne/cm
Density 4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile (CAS NO.374067-80-8): 1.44 g/cm3 
SMILES: c1cc(ccc1C#N)Nc2[nH]c(=O)cc(n2)O 
InChI: InChI=1/C11H8N4O2/c12-6-7-1-3-8(4-2-7)13-11-14-9(16)5-10(17)15-11/h1-5H,(H3,13,14,15,16,17) 
InChIKey: HJFLUKUOXWTIBQ-UHFFFAOYAQ
Std. InChI: InChI=1S/C11H8N4O2/c12-6-7-1-3-8(4-2-7)13-11-14-9(16)5-10(17)15-11/h1-5H,(H3,13,14,15,16,17) 
Std. InChIKey: HJFLUKUOXWTIBQ-UHFFFAOYSA-N