2-oxa-5-azabicyclo[2.2.1]heptane

• ChemBase ID: 802729
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C12CC(CO1)NC2
• Canonical SMILES: C1OC2CC1NC2
• InChI: InChI=1S/C5H9NO/c1-4-3-7-5(1)2-6-4/h4-6H,1-3H2
• InChIKey: DIQOUXNTSMWQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-5-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-oxa-5-azabicyclo[2.2.1]heptane
• Synonyms: 2-OXA-5-AZABICYCLO[2.2.1]HEPTANE

Database IDs

• CAS Number: 279-33-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5405872
• LogD (pH = 7.4): -2.2946813
• Log P: -0.40341
• Molar Refractivity: 26.0047 cm^3
• Polarizability: 10.704033 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%