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

• ChemBase ID: 244037
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1C2COCC1COC2
• Canonical SMILES: O1CC2COCC(C1)N2
• InChI: InChI=1S/C6H11NO2/c1-5-2-9-4-6(7-5)3-8-1/h5-7H,1-4H2
• InChIKey: NHUACECKDDIIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19217395
• PubChem SID: 164299947
• PubChem CID: 11528433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7115116
• LogD (pH = 7.4): -0.5855515
• 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): -0.878

Product Information

• Purity: 95%