3-azabicyclo[3.3.1]nonane-9-carboxylic acid hydrochloride

• ChemBase ID: 275926
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: C(=O)(C1C2CNCC1CCC2)O.Cl
• Canonical SMILES: OC(=O)C1C2CCCC1CNC2.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c11-9(12)8-6-2-1-3-7(8)5-10-4-6;/h6-8,10H,1-5H2,(H,11,12);1H
• InChIKey: GTTFCBYXLRURIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.3.1]nonane-9-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-azabicyclo[3.3.1]nonane-9-carboxylic acid hydrochloride
• Synonyms: 3-azabicyclo[3.3.1]nonane-9-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD19381984
• PubChem SID: 164331836
• PubChem CID: 47003583

CALCULATED PROPERTIES

• Acid pKa: 4.3346457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9041011
• LogD (pH = 7.4): -1.8809302
• Log P: -1.8812628
• Molar Refractivity: 44.8173 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.127

Product Information

• Purity: 95%