2-azabicyclo[3.1.0]hexane-1-carboxylic acid

• ChemBase ID: 114819
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C12(CC1CCN2)C(=O)O
• Canonical SMILES: OC(=O)C12NCCC2C1
• InChI: InChI=1S/C6H9NO2/c8-5(9)6-3-4(6)1-2-7-6/h4,7H,1-3H2,(H,8,9)
• InChIKey: CLPZNYCYBYIODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08535213
• PubChem SID: 162099691
• PubChem CID: 10464360

CALCULATED PROPERTIES

• Acid pKa: 1.7377955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.601278
• LogD (pH = 7.4): -2.6013165
• Log P: -2.601238
• Molar Refractivity: 30.769 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

• Partition Coefficient: 0.058

Product Information

• Purity: 95+%
• Salt Data: HCl