3-oxa-9-azabicyclo[3.3.1]nonane

• ChemBase ID: 277810
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1C2COCC1CCC2
• Canonical SMILES: C1CC2COCC(C1)N2
• InChI: InChI=1S/C7H13NO/c1-2-6-4-9-5-7(3-1)8-6/h6-8H,1-5H2
• InChIKey: DVVZRIIREIUXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxa-9-azabicyclo[3.3.1]nonane
• IUPAC Traditional name: 3-oxa-9-azabicyclo[3.3.1]nonane
• Synonyms: 3-oxa-9-azabicyclo[3.3.1]nonane

Database IDs

• CAS Number: 280-99-9
• MDL Number: MFCD16653443; MFCD19217660
• PubChem SID: 164333720
• PubChem CID: 15235176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2763307
• LogD (pH = 7.4): -0.61770314
• 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%