1-azabicyclo[3.2.1]octan-6-one

• ChemBase ID: 243540
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: N12CC(=O)C(C1)CCC2
• Canonical SMILES: O=C1CN2CC1CCC2
• InChI: InChI=1S/C7H11NO/c9-7-5-8-3-1-2-6(7)4-8/h6H,1-5H2
• InChIKey: WFYPDOYHAZFTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[3.2.1]octan-6-one
• IUPAC Traditional name: 1-azabicyclo[3.2.1]octan-6-one
• Synonyms: 1-azabicyclo[3.2.1]octan-6-one

Database IDs

• PubChem SID: 164299450
• PubChem CID: 418347

CALCULATED PROPERTIES

• Acid pKa: 18.13301
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2391319
• LogD (pH = 7.4): 0.24274912
• Log P: 0.45014212
• Molar Refractivity: 35.208 cm^3
• Polarizability: 13.764601 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.496

Product Information

• Purity: 95%