3-azabicyclo[3.1.0]hexane-6-carboxylic acid hydrochloride

• ChemBase ID: 799742
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: Cl.C12CNCC1C2C(=O)O
• Canonical SMILES: OC(=O)C1C2C1CNC2.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
• InChIKey: KDPCJMUQSXUTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.1.0]hexane-6-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-azabicyclo[3.1.0]hexane-6-carboxylic acid hydrochloride
• Synonyms: 3-azabicyclo[3.1.0]hexane-6-carboxylic acid hydrochloride

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

Product Information

• Purity: 97%