6-azabicyclo[3.2.0]heptan-7-one

• ChemBase ID: 278546
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C1(=O)NC2C1CCC2
• Canonical SMILES: O=C1NC2C1CCC2
• InChI: InChI=1S/C6H9NO/c8-6-4-2-1-3-5(4)7-6/h4-5H,1-3H2,(H,7,8)
• InChIKey: AXDBIGNYXNSBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-azabicyclo[3.2.0]heptan-7-one
• IUPAC Traditional name: 6-azabicyclo[3.2.0]heptan-7-one
• Synonyms: 6-azabicyclo[3.2.0]heptan-7-one

Database IDs

• MDL Number: MFCD01863277
• PubChem SID: 164334456
• PubChem CID: 549320

CALCULATED PROPERTIES

• Acid pKa: 14.441993
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.15008728
• LogD (pH = 7.4): 0.15008725
• Log P: 0.1500873
• Molar Refractivity: 29.218 cm^3
• Polarizability: 11.545707 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): -0.659

Product Information

• Purity: 95%