2-{1-azabicyclo[2.2.2]octan-3-ylidene}acetic acid hydrochloride

• ChemBase ID: 248148
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: C\1(=C\C(=O)O)/CN2CCC1CC2.Cl
• Canonical SMILES: OC(=O)/C=C\1/CN2CCC1CC2.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c11-9(12)5-8-6-10-3-1-7(8)2-4-10;/h5,7H,1-4,6H2,(H,11,12);1H
• InChIKey: VYPQZKGCMOLHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-azabicyclo[2.2.2]octan-3-ylidene}acetic acid hydrochloride
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-3-ylideneacetic acid hydrochloride
• Synonyms: 2-{1-azabicyclo[2.2.2]octan-3-ylidene}acetic acid hydrochloride

Database IDs

• PubChem SID: 164304058
• PubChem CID: 71758399

CALCULATED PROPERTIES

• Acid pKa: 4.452726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.382839
• LogD (pH = 7.4): -2.3564963
• Log P: -2.3546515
• Molar Refractivity: 46.4348 cm^3
• Polarizability: 17.655323 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -2.146

Product Information

• Purity: 95%