2-azabicyclo[2.1.1]hexane-1-carboxylic acid

• ChemBase ID: 289768
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: OC(=O)C12CC(C1)CN2
• Canonical SMILES: OC(=O)C12NCC(C1)C2
• InChI: InChI=1S/C6H9NO2/c8-5(9)6-1-4(2-6)3-7-6/h4,7H,1-3H2,(H,8,9)
• InChIKey: XEVFXAFXZZYFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[2.1.1]hexane-1-carboxylic acid
• IUPAC Traditional name: 2-azabicyclo[2.1.1]hexane-1-carboxylic acid
• Synonyms: 2-Azabicyclo[2.1.1]hexane-1-carboxylic acid

Database IDs

• CAS Number: 73550-56-8
• PubChem SID: 180675299
• PubChem CID: 156008

CALCULATED PROPERTIES

• Acid pKa: 1.7423536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6012785
• 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

Product Information

• Purity: 95+%