2-azabicyclo[2.2.2]octane-1-carboxylic acid hydrochloride

• ChemBase ID: 259258
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C12(NCC(CC2)CC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C12CCC(CC1)CN2.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c10-7(11)8-3-1-6(2-4-8)5-9-8;/h6,9H,1-5H2,(H,10,11);1H
• InChIKey: UCGQBILAXJRSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[2.2.2]octane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-azabicyclo[2.2.2]octane-1-carboxylic acid hydrochloride
• Synonyms: 2-azabicyclo[2.2.2]octane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09971744
• PubChem SID: 164315168
• PubChem CID: 43423992

CALCULATED PROPERTIES

• Acid pKa: 1.9717709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7120799
• LogD (pH = 7.4): -1.7123971
• Log P: -1.7120185
• Molar Refractivity: 39.971 cm^3
• Polarizability: 16.067627 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%