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| CAS No.: | 68011-67-6 |
|---|---|
| Name: | 3-Hydroxy Carbamazepine |
| Molecular Structure: | |
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| Formula: | C15H12N2O2 |
| Molecular Weight: | 252.272 |
| Synonyms: | 3-Hydroxycarbamazepine;3-Hydroxy-5H-dibenz(b,f)azepine-5-carboxamide;3-Hydroxy Carbamazepine;3-Hydroxycarbamazepine; |
| Density: | 1.363 g/cm3 |
| Melting Point: | 240-242°C |
| Boiling Point: | 487.3 °C at 760 mmHg |
| Flash Point: | 248.5 °C |
| PSA: | 66.56000 |
| LogP: | 3.85810 |
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- Total:11 Page 1 of 1 1
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Specification
The 3-Hydroxy carbamazepine, with the CAS registry number 68011-67-6, has the systematic name of 3-hydroxy-5H-dibenzo[b,f]azepine-5-carboxamide. It belongs to the following product categories: Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. And the molecular formula of the chemical is C15H12N2O2.
The characteristics of 3-Hydroxy carbamazepine are as followings: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 41.85; (6)ACD/BCF (pH 7.4): 41.77; (7)ACD/KOC (pH 5.5): 503.97; (8)ACD/KOC (pH 7.4): 503.05; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.7; (14)Molar Refractivity: 71.56 cm3; (15)Molar Volume: 185 cm3; (16)Polarizability: 28.37×10-24cm3; (17)Surface Tension: 66.6 dyne/cm; (18)Density: 1.363 g/cm3; (19)Flash Point: 248.5 °C; (20)Enthalpy of Vaporization: 78.18 kJ/mol; (21)Boiling Point: 487.3 °C at 760 mmHg; (22)Vapour Pressure: 4.04E-10 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N)N3c1ccccc1\C=C/c2c3cc(O)cc2
(2)InChI: InChI=1/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)
(3)InChIKey: QQCFBZCATDIWTH-UHFFFAOYAY