8-oxa-3-azabicyclo[3.2.1]octan-2-one

• ChemBase ID: 65364
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C1C2CNC(=O)C(C1)O2
• Canonical SMILES: O=C1NCC2OC1CC2
• InChI: InChI=1S/C6H9NO2/c8-6-5-2-1-4(9-5)3-7-6/h4-5H,1-3H2,(H,7,8)
• InChIKey: MNYUSIQFKHKEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-3-azabicyclo[3.2.1]octan-2-one
• IUPAC Traditional name: 8-oxa-3-azabicyclo[3.2.1]octan-2-one
• Synonyms: 8-Oxa-3-azabicyclo[3.2.1]octan-2-one

Database IDs

• CAS Number: 83601-55-2
• MDL Number: MFCD18839243
• PubChem SID: 162031103
• PubChem CID: 66521746

CALCULATED PROPERTIES

• Acid pKa: 12.905124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47473794
• LogD (pH = 7.4): -0.47473913
• Log P: -0.4747379
• Molar Refractivity: 30.8035 cm^3
• Polarizability: 12.2825 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%