2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid hydrochloride

• ChemBase ID: 72299
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: C1(C2C=CC(C1)CN2)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CC2CNC1C=C2.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c10-8(11)6-3-5-1-2-7(6)9-4-5;/h1-2,5-7,9H,3-4H2,(H,10,11);1H
• InChIKey: OCGLZOSLIUUWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid hydrochloride
• Synonyms: 2-Azabicyclo[2.2.2]oct-7-ene-6-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 162104302
• PubChem CID: 71300035

CALCULATED PROPERTIES

• Acid pKa: 3.6487525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2502546
• LogD (pH = 7.4): -2.2470376
• Log P: -2.2460637
• Molar Refractivity: 40.8951 cm^3
• Polarizability: 15.820687 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT