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

• ChemBase ID: 281632
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: C1(CC2NC(C1)CC2)(c1ccccc1)O
• Canonical SMILES: OC1(CC2CCC(C1)N2)c1ccccc1
• InChI: InChI=1S/C13H17NO/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
• InChIKey: ROZUZZWOTMMUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196443
• PubChem SID: 180667163
• PubChem CID: 13091246

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

• Hydrophobicity(logP): 1.02

Product Information

• Purity: 95%