3-aminoazetidine-3-carboxylic acid

• ChemBase ID: 88532
• Molecular Formular: C4H8N2O2
• Molecular Mass: 116.11852
• Monoisotopic Mass: 116.05857751
• SMILES: N1CC(C1)(N)C(=O)O
• Canonical SMILES: OC(=O)C1(N)CNC1
• InChI: InChI=1S/C4H8N2O2/c5-4(3(7)8)1-6-2-4/h6H,1-2,5H2,(H,7,8)
• InChIKey: DFSBPJSOVRGSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminoazetidine-3-carboxylic acid
• IUPAC Traditional name: 3-aminoazetidine-3-carboxylic acid
• Synonyms: 3-Aminoazetane-3-carboxylic acid; 3-Amino-3-carboxyazetidine; 3-Aminoazetidine-3-carboxylic acid

Database IDs

• CAS Number: 138650-25-6
• PubChem SID: 162075473
• PubChem CID: 15024260

CALCULATED PROPERTIES

• Acid pKa: 1.1202773
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.897831
• LogD (pH = 7.4): -3.8441582
• Log P: -3.8426917
• Molar Refractivity: 26.4688 cm^3
• Polarizability: 11.000733 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant