1-azabicyclo[2.2.2]octane-4-carboxylic acid hydrochloride

• ChemBase ID: 245607
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C12(C(=O)O)CCN(CC1)CC2.Cl
• Canonical SMILES: OC(=O)C12CCN(CC1)CC2.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c10-7(11)8-1-4-9(5-2-8)6-3-8;/h1-6H2,(H,10,11);1H
• InChIKey: JTYXRFSULOZNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octane-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octane-4-carboxylic acid hydrochloride
• Synonyms: 1-azabicyclo[2.2.2]octane-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD10001479
• PubChem SID: 164301517
• PubChem CID: 66737825

CALCULATED PROPERTIES

• Acid pKa: 4.1754427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4013278
• LogD (pH = 7.4): -2.3857377
• Log P: -2.3855627
• Molar Refractivity: 41.1394 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): -2.265

Product Information

• Purity: 95%