9-bromotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

• ChemBase ID: 162850
• Molecular Formular: C15H9BrO
• Molecular Mass: 285.13536
• Monoisotopic Mass: 283.98367691
• SMILES: c1c(c2c(c(=O)c3c1cccc3)cccc2)Br
• Canonical SMILES: O=c1c2ccccc2cc(c2c1cccc2)Br
• InChI: InChI=1S/C15H9BrO/c16-14-9-10-5-1-2-6-11(10)15(17)13-8-4-3-7-12(13)14/h1-9H
• InChIKey: WYAFINWXANSYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-bromotricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
• IUPAC Traditional name: 9-bromotricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
• Synonyms: 4-Bromo-5H-dibenzo[a,d]cyclohepten-5-one

Database IDs

• CAS Number: 17044-50-7
• PubChem SID: 162256985
• PubChem CID: 12437215

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.117965
• LogD (pH = 7.4): 4.117965
• Log P: 4.117965
• Molar Refractivity: 73.5645 cm^3
• Polarizability: 27.425072 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B684060

Intermediate in the preparation of Nortriptyline metabolites.

REFERENCES

• Phillips, S., et al.: J. Med. Chem., 38, 708 (1995)