{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonyl}urea

• ChemBase ID: 163614
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: C1=Cc2c(N(c3c1cccc3)C(=O)NC(=O)N)cccc2
• Canonical SMILES: NC(=O)NC(=O)N1c2ccccc2C=Cc2c1cccc2
• InChI: InChI=1S/C16H13N3O2/c17-15(20)18-16(21)19-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)19/h1-10H,(H3,17,18,20,21)
• InChIKey: CGYQIRGCBFIMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonyl}urea
• IUPAC Traditional name: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonylurea
• Synonyms: 5H-Dibenzo[b,f]azepin-5-ylcarbonylurea; N-Carbamoyl Carbamazepine

Database IDs

• CAS Number: 1219170-51-0
• PubChem SID: 162257749
• PubChem CID: 71314504

CALCULATED PROPERTIES

• Acid pKa: 11.058764
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.421092
• LogD (pH = 7.4): 2.420999
• Log P: 2.4210932
• Molar Refractivity: 80.1306 cm^3
• Polarizability: 29.983484 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 169-171°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C175860

Carbamazepine (C175840) impurity.