2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one

• ChemBase ID: 176086
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: c12CC(=O)c3c(Nc1cccc2)cccc3
• Canonical SMILES: O=C1Cc2ccccc2Nc2c1cccc2
• InChI: InChI=1S/C14H11NO/c16-14-9-10-5-1-3-7-12(10)15-13-8-4-2-6-11(13)14/h1-8,15H,9H2
• InChIKey: VSZGCLXGCOECAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• IUPAC Traditional name: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• Synonyms: 5,11-Dihydro-10H-dibenz[b,f]azepin-10-one; 10-Oxo-10,11-Dihydro-5H-dibenz[b,f]azepine

Database IDs

• CAS Number: 21737-58-6
• PubChem SID: 164231996
• PubChem CID: 11160106

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.131913
• LogD (pH = 7.4): 4.131913
• Log P: 4.131913
• Molar Refractivity: 63.6109 cm^3
• Polarizability: 24.079967 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 14.626055
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: 138-140°C

Safety Information

• Storage Condition: Refrigerator