azetidine-1-carboxylic acid

• ChemBase ID: 812678
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: C1CN(C1)C(=O)O
• Canonical SMILES: OC(=O)N1CCC1
• InChI: InChI=1S/C4H7NO2/c6-4(7)5-2-1-3-5/h1-3H2,(H,6,7)
• InChIKey: KVVMXWRFYAGASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidine-1-carboxylic acid
• IUPAC Traditional name: azetidinecarboxylic acid
• Synonyms: 1-AZETIDINECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0929127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6416124
• LogD (pH = 7.4): -3.3244848
• Log P: -0.22110432
• Molar Refractivity: 24.0102 cm^3
• Polarizability: 9.116802 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%