azetidine-3-carboxamide

• ChemBase ID: 63243
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• SMILES: C1NCC1C(=O)N
• Canonical SMILES: NC(=O)C1CNC1
• InChI: InChI=1S/C4H8N2O/c5-4(7)3-1-6-2-3/h3,6H,1-2H2,(H2,5,7)
• InChIKey: VALZSZJVEFACEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidine-3-carboxamide
• IUPAC Traditional name: azetidine-3-carboxamide
• Synonyms: 3-Azetidinecarboxamide

Database IDs

• CAS Number: 740768-99-4
• MDL Number: MFCD10565784
• PubChem SID: 162028982
• PubChem CID: 17931405

CALCULATED PROPERTIES

• Acid pKa: 16.40289
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.6592355
• LogD (pH = 7.4): -3.4811285
• Log P: -1.5040329
• Molar Refractivity: 25.3875 cm^3
• Polarizability: 10.127871 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%