5-benzoyl-2-oxa-5-azabicyclo[2.2.1]heptane

• ChemBase ID: 291227
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: O=C(N1C2COC(C2)C1)c1ccccc1
• Canonical SMILES: O=C(N1CC2CC1CO2)c1ccccc1
• InChI: InChI=1S/C12H13NO2/c14-12(9-4-2-1-3-5-9)13-7-11-6-10(13)8-15-11/h1-5,10-11H,6-8H2
• InChIKey: MSUKDGMHGXXZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-2-oxa-5-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 5-benzoyl-2-oxa-5-azabicyclo[2.2.1]heptane
• Synonyms: 2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl(phenyl)methanone

Database IDs

• CAS Number: 31337-88-9
• PubChem SID: 180676758
• PubChem CID: 16638340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0607066
• LogD (pH = 7.4): 1.0607067
• Log P: 1.0607067
• Molar Refractivity: 56.2411 cm^3
• Polarizability: 21.60538 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%