1-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one

• ChemBase ID: 137037
• Molecular Formular: C16H15NO
• Molecular Mass: 237.2964
• Monoisotopic Mass: 237.11536411
• SMILES: CC(=O)N1c2ccccc2CCc2c1cccc2
• Canonical SMILES: CC(=O)N1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C16H15NO/c1-12(18)17-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)17/h2-9H,10-11H2,1H3
• InChIKey: QBSUAHGUFKVVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethanone
• Synonyms: 5-Acetyl-10,11-dihydro-5H-dibenz[b,f]azepine; 5-Acetyliminodibenzyl; 5-乙酰基-10,11-二氢-5H-二苯并[b,f]氮杂卓; 5-乙酰基亚氨基二苄

Database IDs

• CAS Number: 13080-75-6
• MDL Number: MFCD00191704
• PubChem SID: 162231302
• PubChem CID: 735931

CALCULATED PROPERTIES

• Acid pKa: 19.668026
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2960975
• LogD (pH = 7.4): 3.2960975
• Log P: 3.2960975
• Molar Refractivity: 72.0947 cm^3
• Polarizability: 27.60401 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C16H15NO