(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid hydrochloride

• ChemBase ID: 258574
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: [C@@H]12[C@@H](C1)CN[C@@H]2C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1NC[C@H]2[C@@H]1C2.Cl
• InChI: InChI=1S/C6H9NO2.ClH/c8-6(9)5-4-1-3(4)2-7-5;/h3-5,7H,1-2H2,(H,8,9);1H/t3-,4-,5-;/m0./s1
• InChIKey: KWBHCTGCOVQKMK-SHLRHQAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid hydrochloride
• Synonyms: (1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD08457561
• PubChem SID: 164314484
• PubChem CID: 20849999

CALCULATED PROPERTIES

• Acid pKa: 1.7819158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7470362
• LogD (pH = 7.4): -2.7470322
• Log P: -2.7469907
• Molar Refractivity: 30.6043 cm^3
• Polarizability: 12.410331 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%