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

• ChemBase ID: 44648
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C12C(C1)CNC2C(=O)O
• Canonical SMILES: OC(=O)C1NCC2C1C2
• InChI: InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)
• InChIKey: JBDOTWVUXVXVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• IUPAC Traditional name: 3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• Synonyms: cis-3-azabicyclo[3.1.0]hexane-2-carboxylic acid; 3-Azabicyclo[3.1.0]hexane-2-carboxylic acid

Database IDs

• CAS Number: 22255-16-9; 27762-08-9
• MDL Number: MFCD03093875; MFCD07021308
• PubChem SID: 162049411
• PubChem CID: 3779453

CALCULATED PROPERTIES

• Acid pKa: 1.7819158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7470362
• LogD (pH = 7.4): -2.7470322
• Log P: -2.7469907
• Molar Refractivity: 30.6043 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

• Melting Point: 252 - 256 °C; 252-256°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%