3-phenyl-8-azabicyclo[3.2.1]octan-3-ol hydrochloride

• ChemBase ID: 277143
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C1(CC2NC(C1)CC2)(c1ccccc1)O.Cl
• Canonical SMILES: OC1(CC2CCC(C1)N2)c1ccccc1.Cl
• InChI: InChI=1S/C13H17NO.ClH/c15-13(10-4-2-1-3-5-10)8-11-6-7-12(9-13)14-11;/h1-5,11-12,14-15H,6-9H2;1H
• InChIKey: AEEGOXKYLPRBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-8-azabicyclo[3.2.1]octan-3-ol hydrochloride
• IUPAC Traditional name: 3-phenyl-8-azabicyclo[3.2.1]octan-3-ol hydrochloride
• Synonyms: 3-phenyl-8-azabicyclo[3.2.1]octan-3-ol hydrochloride

Database IDs

• MDL Number: MFCD19686339
• PubChem SID: 164333053
• PubChem CID: 54594516

CALCULATED PROPERTIES

• Acid pKa: 13.981683
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9336927
• LogD (pH = 7.4): -1.500974
• Log P: 1.2987546
• Molar Refractivity: 59.8013 cm^3
• Polarizability: 23.91477 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 1.02

Product Information

• Purity: 95%