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

• ChemBase ID: 239241
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C12(C(=O)O)CNC(CC2)CC1.Cl
• Canonical SMILES: OC(=O)C12CCC(CC1)NC2.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c10-7(11)8-3-1-6(2-4-8)9-5-8;/h6,9H,1-5H2,(H,10,11);1H
• InChIKey: FIJJOQJMVNDCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[2.2.2]octane-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-azabicyclo[2.2.2]octane-4-carboxylic acid hydrochloride
• Synonyms: 2-azabicyclo[2.2.2]octane-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378700
• PubChem SID: 164295151
• PubChem CID: 71756357

CALCULATED PROPERTIES

• Acid pKa: 3.682665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8538418
• LogD (pH = 7.4): -1.8490524
• Log P: -1.8488002
• Molar Refractivity: 39.9619 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

• Hydrophobicity(logP): -1.885

Product Information

• Purity: 95%