4-oxoazetidine-2-carboxylic acid

• ChemBase ID: 50401
• Molecular Formular: C4H5NO3
• Molecular Mass: 115.0874
• Monoisotopic Mass: 115.02694303
• SMILES: N1C(=O)CC1C(=O)O
• Canonical SMILES: O=C1CC(N1)C(=O)O
• InChI: InChI=1S/C4H5NO3/c6-3-1-2(5-3)4(7)8/h2H,1H2,(H,5,6)(H,7,8)
• InChIKey: YSPMLLKKKHCTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxoazetidine-2-carboxylic acid
• IUPAC Traditional name: 4-oxoazetidine-2-carboxylic acid
• Synonyms: 4-Oxo-2-azetidinecarboxylic acid

Database IDs

• CAS Number: 98019-65-9
• MDL Number: MFCD00798160
• PubChem SID: 162055164
• PubChem CID: 3488064

CALCULATED PROPERTIES

• Acid pKa: 3.4079607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.25829
• LogD (pH = 7.4): -4.5792174
• Log P: -1.1783309
• Molar Refractivity: 23.3328 cm^3
• Polarizability: 9.3078575 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%