3,9-dioxa-7-azabicyclo[3.3.1]nonane

• ChemBase ID: 277811
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: O1C2CNCC1COC2
• Canonical SMILES: N1CC2COCC(C1)O2
• InChI: InChI=1S/C6H11NO2/c1-5-3-8-4-6(9-5)2-7-1/h5-7H,1-4H2
• InChIKey: CGYYAUFHKJHMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-dioxa-7-azabicyclo[3.3.1]nonane
• IUPAC Traditional name: 3,9-dioxa-7-azabicyclo[3.3.1]nonane
• Synonyms: 3,9-dioxa-7-azabicyclo[3.3.1]nonane

Database IDs

• MDL Number: MFCD19686547
• PubChem SID: 164333721
• PubChem CID: 54594762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2455993
• LogD (pH = 7.4): -1.5460501
• Log P: -0.5103452
• Molar Refractivity: 32.1828 cm^3
• Polarizability: 13.259674 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.884

Product Information

• Purity: 95%