3-oxa-7-azabicyclo[3.3.1]nonan-9-ol; acetic acid

• ChemBase ID: 248935
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C1(C2CNCC1COC2)O.C(=O)(O)C
• Canonical SMILES: OC1C2CNCC1COC2.CC(=O)O
• InChI: InChI=1S/C7H13NO2.C2H4O2/c9-7-5-1-8-2-6(7)4-10-3-5;1-2(3)4/h5-9H,1-4H2;1H3,(H,3,4)
• InChIKey: SUXJQGKOKDITRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxa-7-azabicyclo[3.3.1]nonan-9-ol; acetic acid
• IUPAC Traditional name: 3-oxa-7-azabicyclo[3.3.1]nonan-9-ol; acetic acid
• Synonyms: 3-oxa-7-azabicyclo[3.3.1]nonan-9-ol; acetic acid

Database IDs

• PubChem SID: 164304845
• PubChem CID: 71758619

CALCULATED PROPERTIES

• Acid pKa: 14.470927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.299746
• LogD (pH = 7.4): -3.3381226
• Log P: -1.1056671
• Molar Refractivity: 36.8762 cm^3
• Polarizability: 15.021704 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.794

Product Information

• Purity: 95%