2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboximidic acid

• ChemBase ID: 106181
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: OC(=N)N1c2ccccc2C=Cc2ccccc12
• Canonical SMILES: OC(=N)N1c2ccccc2C=Cc2c1cccc2
• InChI: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
• InChIKey: FFGPTBGBLSHEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboximidic acid
• IUPAC Traditional name: tegretol-XR
• Synonyms: 5H-Dibenz[b,f]azepine-5-carboxamide; Biston; Carbamazepan; Carbamezepine; Carbazepine; Finlepsin; G 32883; Stazepin; Tegretal; Tegretol; Telesmin; Timonil; CARBAMAZEPINE, USP GRADE

Database IDs

• CAS Number: 298-46-4
• EC Number: 206-062-7
• PubChem SID: 162087199
• PubChem CID: 2554

CALCULATED PROPERTIES

• Acid pKa: 8.457253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7245176
• LogD (pH = 7.4): 3.7063406
• Log P: 3.7431679
• Molar Refractivity: 83.1202 cm^3
• Polarizability: 27.10974 Å^3
• Polar Surface Area: 47.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-192°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: HN8225000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22-36/37/38
• Safety Statements: S:25-26-36/37/39

Product Information

• Grade: USP