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

• ChemBase ID: 245212
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: N1(C2CC(=O)CC1CC2)c1ccccc1
• Canonical SMILES: O=C1CC2CCC(C1)N2c1ccccc1
• InChI: InChI=1S/C13H15NO/c15-13-8-11-6-7-12(9-13)14(11)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
• InChIKey: PCEVDKVFKSUXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01463740
• PubChem SID: 164301122
• PubChem CID: 424751

CALCULATED PROPERTIES

• Acid pKa: 18.565102
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5847254
• LogD (pH = 7.4): 2.589523
• Log P: 2.5895846
• Molar Refractivity: 59.8434 cm^3
• Polarizability: 22.9767 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.849

Product Information

• Purity: 95%