azetidine-3-carboxamide hydrochloride

• ChemBase ID: 289205
• Molecular Formular: C4H9ClN2O
• Molecular Mass: 136.58006
• Monoisotopic Mass: 136.0403406
• SMILES: O=C(C1CNC1)N.Cl
• Canonical SMILES: NC(=O)C1CNC1.Cl
• InChI: InChI=1S/C4H8N2O.ClH/c5-4(7)3-1-6-2-3;/h3,6H,1-2H2,(H2,5,7);1H
• InChIKey: BVHAZJRRJVJSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidine-3-carboxamide hydrochloride
• IUPAC Traditional name: azetidine-3-carboxamide hydrochloride
• Synonyms: Azetidine-3-carboxamide hydrochloride

Database IDs

• CAS Number: 124668-45-7
• MDL Number: MFCD11848786
• PubChem SID: 180674736
• PubChem CID: 23051769

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

Product Information

• Purity: 95+%