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

• ChemBase ID: 279301
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: [C@H]12N[C@H](C(=O)O)C[C@H]1C2.Cl
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]2[C@H](N1)C2.Cl
• InChI: InChI=1S/C6H9NO2.ClH/c8-6(9)5-2-3-1-4(3)7-5;/h3-5,7H,1-2H2,(H,8,9);1H/t3-,4-,5+;/m1./s1
• InChIKey: SQFNKGNUVXRNFR-ZDQHTEEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971683
• PubChem SID: 164335211
• PubChem CID: 43409550

CALCULATED PROPERTIES

• Acid pKa: 1.7784704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6174722
• LogD (pH = 7.4): -2.6175063
• Log P: -2.6174283
• Molar Refractivity: 30.4745 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

• Hydrophobicity(logP): -2.428

Product Information

• Purity: 95%