9-azabicyclo[3.3.1]nonane-1-carboxylic acid hydrochloride

• ChemBase ID: 265271
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: Cl.OC(=O)C12CCCC(CCC1)N2
• Canonical SMILES: OC(=O)C12CCCC(N2)CCC1.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c11-8(12)9-5-1-3-7(10-9)4-2-6-9;/h7,10H,1-6H2,(H,11,12);1H
• InChIKey: BDBYNVYWQSXCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-azabicyclo[3.3.1]nonane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 9-azabicyclo[3.3.1]nonane-1-carboxylic acid hydrochloride
• Synonyms: 9-azabicyclo[3.3.1]nonane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD19686209
• PubChem SID: 164321181
• PubChem CID: 54592546

CALCULATED PROPERTIES

• Acid pKa: 2.0494676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1379786
• LogD (pH = 7.4): -1.1381963
• Log P: -1.1379006
• Molar Refractivity: 44.4422 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): 1.628

Product Information

• Purity: 95%