8-hydroxy-8-azabicyclo[3.2.1]octan-3-one hydrochloride

• ChemBase ID: 85339
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: N1(C2CC(=O)CC1CC2)O.Cl
• Canonical SMILES: ON1C2CCC1CC(=O)C2.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c9-7-3-5-1-2-6(4-7)8(5)10;/h5-6,10H,1-4H2;1H
• InChIKey: UZOJEXZEYCUNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-8-azabicyclo[3.2.1]octan-3-one hydrochloride
• IUPAC Traditional name: 8-hydroxy-8-azabicyclo[3.2.1]octan-3-one hydrochloride
• Synonyms: 8-hydroxy-8-azabicyclo[3.2.1]octan-3-one hydrochloride

Database IDs

• MDL Number: MFCD01764687
• PubChem SID: 162072455
• PubChem CID: 2795290

CALCULATED PROPERTIES

• Acid pKa: 15.064145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06648947
• LogD (pH = 7.4): -0.06643204
• Log P: -0.0664313
• Molar Refractivity: 35.8148 cm^3
• Polarizability: 14.410695 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true