2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-(15N)carboxamide

• ChemBase ID: 135161
• Molecular Formular: C15H12N2O
• Molecular Mass: 238.25464374
• Monoisotopic Mass: 238.09535275
• SMILES: c1ccc2c(c1)C=Cc1ccccc1N2[13C](=O)[15NH2]
• Canonical SMILES: [15NH2][13C](=O)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)/i15+1,16+1
• InChIKey: FFGPTBGBLSHEPO-IIJSWMDNSA-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-(^1^5N)carboxamide
• IUPAC Traditional name: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-(^1^5N)carboxamide
• Synonyms: Carbamazepine-(carboxamide-13C,15N); 卡马西平-羧酰胺-13C,15N

Database IDs

• CAS Number: 1173022-00-8
• MDL Number: MFCD04118229
• PubChem SID: 162229436
• PubChem CID: 49849599

CALCULATED PROPERTIES

• Acid pKa: 15.95836
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7660303
• LogD (pH = 7.4): 2.7660303
• Log P: 2.7660303
• Molar Refractivity: 71.888 cm^3
• Polarizability: 26.949377 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-192 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-42/43
• Safety Statements: 22-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H334
• GHS Precautionary statements: P261-P280-P342 + P311

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 238.23 by atom % calculation
• Empirical Formula (Hill Notation): 13CC14H1215NNO

DETAILS

Sigma Aldrich - 608491

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.