1-azabicyclo[2.2.2]octan-3-yldiphenylmethanol hydrochloride

• ChemBase ID: 53517
• Molecular Formular: C20H24ClNO
• Molecular Mass: 329.86366
• Monoisotopic Mass: 329.15464207
• SMILES: C1(C(c2ccccc2)(c2ccccc2)O)CN2CCC1CC2.Cl
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2.Cl
• InChI: InChI=1S/C20H23NO.ClH/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21;/h1-10,16,19,22H,11-15H2;1H
• InChIKey: MVCBFPDJWSQMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-yldiphenylmethanol hydrochloride; {1-azabicyclo[2.2.2]octan-3-yl}diphenylmethanol hydrochloride
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-3-yldiphenylmethanol hydrochloride
• Synonyms: 1-Azabicyclo[2.2.2]oct-3-yl(diphenyl)methanol hydrochloride; (3-QUINUCLIDINYL)DIPHENYL CARBINOL HYDROCHLORIDE; 奎非那定

Database IDs

• CAS Number: 10447-39-9; 10447-38-8
• MDL Number: MFCD00467913
• PubChem SID: 162058280
• PubChem CID: 115027

CALCULATED PROPERTIES

• Acid pKa: 13.1744995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.083720274
• LogD (pH = 7.4): 1.509284
• Log P: 3.1176353
• Molar Refractivity: 90.2346 cm^3
• Polarizability: 35.38483 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false