(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid hydrochloride

• ChemBase ID: 255800
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: [C@@H]1(N[C@H]2C[C@@H]1CC2)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1N[C@H]2C[C@@H]1CC2.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c9-7(10)6-4-1-2-5(3-4)8-6;/h4-6,8H,1-3H2,(H,9,10);1H/t4?,5?,6-;/m0./s1
• InChIKey: WUKAJPOKLIRLLD-MMYXBGEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid hydrochloride
• Synonyms: (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD08457558
• PubChem SID: 164311710
• PubChem CID: 20849996

CALCULATED PROPERTIES

• Acid pKa: 1.9004853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1729324
• LogD (pH = 7.4): -2.172894
• Log P: -2.1728644
• Molar Refractivity: 35.0755 cm^3
• Polarizability: 14.237042 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -2.099

Product Information

• Purity: 95%
• Salt Data: HCl