1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

• ChemBase ID: 130417
• Molecular Formular: C22H27NO
• Molecular Mass: 321.45588
• Monoisotopic Mass: 321.20926449
• SMILES: Oc1ccc2c(c1)C1(C(C(N(CC1)CCc1ccccc1)C2)C)C
• Canonical SMILES: Oc1ccc2c(c1)C1(C)CCN(C(C2)C1C)CCc1ccccc1
• InChI: InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3
• InChIKey: ZQHYKVKNPWDQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• IUPAC Traditional name: phenazocine hydrobromide
• Synonyms: Fenazocina; Phenazocinua; DEA No. 9715; Phenazocine

Database IDs

• CAS Number: 127-35-5
• PubChem SID: 162224696
• PubChem CID: 14707
• ATC CODE: N02AD02
• CHEMBL: 46399
• Chemspider ID: 14031
• Unique Ingredient Identifier: J0ND6N0AQC
• Wikipedia Title: Phenazocine

CALCULATED PROPERTIES

• Acid pKa: 7.5936894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7135155
• LogD (pH = 7.4): 3.087956
• Log P: 3.4887202
• Molar Refractivity: 100.0487 cm^3
• Polarizability: 38.829456 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Class A, Withdrawn (UK); Schedule II (US)