(1R,3S,4s)-2-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride

• ChemBase ID: 263405
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: N1[C@H](C(=O)O)[C@H]2CC[C@@H]1CC2.Cl
• Canonical SMILES: OC(=O)[C@H]1N[C@@H]2CC[C@H]1CC2.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c10-8(11)7-5-1-3-6(9-7)4-2-5;/h5-7,9H,1-4H2,(H,10,11);1H/t5?,6?,7-;/m0./s1
• InChIKey: GQPIJTUUPUBGSL-ZWRPGQTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4s)-2-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (1R,3S,4s)-2-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride
• Synonyms: (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09054649
• PubChem SID: 164319315
• PubChem CID: 43810834

CALCULATED PROPERTIES

• Acid pKa: 2.0026643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7282627
• LogD (pH = 7.4): -1.7285776
• Log P: -1.728196
• Molar Refractivity: 39.6765 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: 231 - 233°C
• Hydrophobicity(logP): -1.54

Product Information

• Purity: 95%