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

• ChemBase ID: 163041
• Molecular Formular: C18H15BrO
• Molecular Mass: 327.2151
• Monoisotopic Mass: 326.0306271
• SMILES: C1C(=O)c2c(/C(=C\CCBr)/c3c1cccc3)cccc2
• Canonical SMILES: BrCC/C=C\1/c2ccccc2CC(=O)c2c1cccc2
• InChI: InChI=1S/C18H15BrO/c19-11-5-10-15-14-7-2-1-6-13(14)12-18(20)17-9-4-3-8-16(15)17/h1-4,6-10H,5,11-12H2/b15-10-
• InChIKey: QVIBQLAUHHKJDM-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(3-bromopropylidene)tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• IUPAC Traditional name: (2Z)-2-(3-bromopropylidene)tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• Synonyms: (Z)-5-(3-Bromopropylidene)-5,11-dihydro-10H-dibenzo[a,d]cyclohepten-10-one; (5Z)-5-(3-Bromopropylidene)-5,11-dihydro-10H-dibenzo[a,d]cyclohepten-10-one

Database IDs

• CAS Number: 156458-92-3
• PubChem SID: 162257176
• PubChem CID: 9973692

CALCULATED PROPERTIES

• Acid pKa: 13.876571
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4965
• LogD (pH = 7.4): 4.4965
• Log P: 4.4965
• Molar Refractivity: 96.6014 cm^3
• Polarizability: 32.67752 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B686700

Intermediate in the preparation of Nortriptyline metabolites.