1-azabicyclo[2.2.2]octan-3-one

• ChemBase ID: 63177
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: C12C(=O)CN(CC1)CC2
• Canonical SMILES: O=C1CN2CCC1CC2
• InChI: InChI=1S/C7H11NO/c9-7-5-8-3-1-6(7)2-4-8/h6H,1-5H2
• InChIKey: ZKMZPXWMMSBLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-one
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-3-one
• Synonyms: 1-Azabicyclo[2.2.2]octan-3-one

Database IDs

• CAS Number: 3731-38-2
• MDL Number: MFCD06801385
• PubChem SID: 162028916
• PubChem CID: 19507

CALCULATED PROPERTIES

• Acid pKa: 18.31944
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5237542
• LogD (pH = 7.4): 0.031283014
• Log P: 0.29423466
• Molar Refractivity: 35.362 cm^3
• Polarizability: 13.764601 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%