1-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 243158
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: N12C(C1CCC2)C(=O)O
• Canonical SMILES: OC(=O)C1C2N1CCC2
• InChI: InChI=1S/C6H9NO2/c8-6(9)5-4-2-1-3-7(4)5/h4-5H,1-3H2,(H,8,9)
• InChIKey: KFGGSPMZCYBUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: 1-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: 1-azabicyclo[3.1.0]hexane-6-carboxylic acid

Database IDs

• MDL Number: MFCD22578605
• PubChem SID: 164299068
• PubChem CID: 71757184

CALCULATED PROPERTIES

• Acid pKa: 1.0224383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1923249
• LogD (pH = 7.4): -2.7976866
• Log P: -2.171207
• Molar Refractivity: 31.0602 cm^3
• Polarizability: 12.410331 Å^3
• Polar Surface Area: 40.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.383

Product Information

• Purity: 95%