3-phenyl-1-azabicyclo[2.2.2]octan-3-ol hydrochloride

• ChemBase ID: 71700
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C1CN2CC(C1CC2)(c1ccccc1)O.Cl
• Canonical SMILES: OC1(CN2CCC1CC2)c1ccccc1.Cl
• InChI: InChI=1S/C13H17NO.ClH/c15-13(11-4-2-1-3-5-11)10-14-8-6-12(13)7-9-14;/h1-5,12,15H,6-10H2;1H
• InChIKey: WORNXEYSORZZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-azabicyclo[2.2.2]octan-3-ol hydrochloride
• IUPAC Traditional name: 3-phenyl-1-azabicyclo[2.2.2]octan-3-ol hydrochloride
• Synonyms: 3-Phenylquinuclidin-3-ol hydrochloride

Database IDs

• PubChem SID: 162103682
• PubChem CID: 2894013

CALCULATED PROPERTIES

• Acid pKa: 13.507556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4946645
• LogD (pH = 7.4): 0.2208083
• Log P: 1.5053138
• Molar Refractivity: 60.7338 cm^3
• Polarizability: 23.914562 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT