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

• ChemBase ID: 163042
• Molecular Formular: C18H17BrO
• Molecular Mass: 329.23098
• Monoisotopic Mass: 328.04627716
• SMILES: C1C(c2c(/C(=C\CCBr)/c3c1cccc3)cccc2)O
• Canonical SMILES: BrCC/C=C\1/c2ccccc2CC(c2c1cccc2)O
• InChI: InChI=1S/C18H17BrO/c19-11-5-10-15-14-7-2-1-6-13(14)12-18(20)17-9-4-3-8-16(15)17/h1-4,6-10,18,20H,5,11-12H2/b15-10-
• InChIKey: KNGHLHQCMDBTQE-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-ol
• 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-ol
• Synonyms: (Z)-(+/-)-5-(3-Bromopropylidene)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-10-ol; (5Z)-5-(3-Bromopropylidene)-5,11-dihydro-10H-dibenzo[a,d]cyclohepten-10-ol

Database IDs

• CAS Number: 156458-91-2
• PubChem SID: 162257177
• PubChem CID: 10426698

CALCULATED PROPERTIES

• Acid pKa: 14.257319
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.410064
• LogD (pH = 7.4): 4.410064
• Log P: 4.410064
• Molar Refractivity: 97.3304 cm^3
• Polarizability: 33.160603 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B686705

Intermediate in the preparation of Nortriptyline metabolites.