1-azabicyclo[2.2.2]octane-3-carboxylic acid

• ChemBase ID: 285361
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C1(C(=O)O)CN2CCC1CC2
• Canonical SMILES: OC(=O)C1CN2CCC1CC2
• InChI: InChI=1S/C8H13NO2/c10-8(11)7-5-9-3-1-6(7)2-4-9/h6-7H,1-5H2,(H,10,11)
• InChIKey: PUIHXLMMFNAYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octane-3-carboxylic acid
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octane-3-carboxylic acid
• Synonyms: quinuclidine-3-carboxylic acid; 1-azabicyclo[2.2.2]octane-3-carboxylic acid

Database IDs

• CAS Number: 75208-40-1
• MDL Number: MFCD06797960
• PubChem SID: 180670892
• PubChem CID: 2832202

CALCULATED PROPERTIES

• Acid pKa: 3.6453846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5019464
• LogD (pH = 7.4): -2.499406
• Log P: -2.498042
• Molar Refractivity: 41.033 cm^3
• Polarizability: 16.067627 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.99

Product Information

• Purity: 95%