2-azabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 278121
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C1(=O)NC2CC1CC2
• Canonical SMILES: O=C1NC2CC1CC2
• InChI: InChI=1S/C6H9NO/c8-6-4-1-2-5(3-4)7-6/h4-5H,1-3H2,(H,7,8)
• InChIKey: UIVLZOWDXYXITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: 2-azabicyclo[2.2.1]heptan-3-one
• Synonyms: 2-azabicyclo[2.2.1]heptan-3-one

Database IDs

• MDL Number: MFCD21602419
• PubChem SID: 164334031
• PubChem CID: 13078198

CALCULATED PROPERTIES

• Acid pKa: 14.494924
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.0058203307
• LogD (pH = 7.4): -0.005820201
• Log P: -0.005820168
• Molar Refractivity: 29.372 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: 112 - 114°C
• Hydrophobicity(logP): -0.659

Product Information

• Purity: 95%