(1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid hydrochloride

• ChemBase ID: 281164
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CNC2.Cl
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CNC2.Cl
• InChI: InChI=1S/C6H9NO2.ClH/c8-6(9)5-3-1-7-2-4(3)5;/h3-5,7H,1-2H2,(H,8,9);1H/t3-,4+,5+
• InChIKey: KDPCJMUQSXUTHG-CHUJMTOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid hydrochloride
• IUPAC Traditional name: (1R,5S,6R)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid hydrochloride
• Synonyms: (1R,5S)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11099877
• PubChem SID: 180666695
• PubChem CID: 43810929

CALCULATED PROPERTIES

• Acid pKa: 4.0400867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2264245
• LogD (pH = 7.4): -3.214381
• Log P: -3.2144384
• Molar Refractivity: 31.0143 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): -2.574

Product Information

• Purity: 95%