7-azabicyclo[4.2.0]octan-8-one

• ChemBase ID: 236555
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: C1(=O)NC2C1CCCC2
• Canonical SMILES: O=C1NC2C1CCCC2
• InChI: InChI=1S/C7H11NO/c9-7-5-3-1-2-4-6(5)8-7/h5-6H,1-4H2,(H,8,9)
• InChIKey: SQHJLZVUXVHXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-azabicyclo[4.2.0]octan-8-one
• IUPAC Traditional name: 7-azabicyclo[4.2.0]octan-8-one
• Synonyms: 7-azabicyclo[4.2.0]octan-8-one

Database IDs

• MDL Number: MFCD01863278
• PubChem SID: 164292465
• PubChem CID: 549080

CALCULATED PROPERTIES

• Acid pKa: 14.558173
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.59465593
• LogD (pH = 7.4): 0.59465593
• Log P: 0.59465593
• Molar Refractivity: 33.819 cm^3
• Polarizability: 13.380396 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): -0.1

Product Information

• Purity: 95%