6-oxa-8-azabicyclo[3.2.2]nonane

• ChemBase ID: 277808
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1CC2OCC1CCC2
• Canonical SMILES: C1CC2OCC(C1)NC2
• InChI: InChI=1S/C7H13NO/c1-2-6-5-9-7(3-1)4-8-6/h6-8H,1-5H2
• InChIKey: ZOOFGOIZHNLOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxa-8-azabicyclo[3.2.2]nonane
• IUPAC Traditional name: 6-oxa-8-azabicyclo[3.2.2]nonane
• Synonyms: 6-oxa-8-azabicyclo[3.2.2]nonane

Database IDs

• MDL Number: MFCD19686545
• PubChem SID: 164333718
• PubChem CID: 54594760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3824947
• LogD (pH = 7.4): -0.79696596
• Log P: 0.55852133
• Molar Refractivity: 35.2503 cm^3
• Polarizability: 14.382755 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.465

Product Information

• Purity: 95%