cyclobutanecarboxamide

• ChemBase ID: 60439
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C(=O)(C1CCC1)N
• Canonical SMILES: NC(=O)C1CCC1
• InChI: InChI=1S/C5H9NO/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H2,6,7)
• InChIKey: MFNYBOWJWGPXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobutanecarboxamide
• IUPAC Traditional name: cyclobutanecarboxamide
• Synonyms: Cyclobutanecarboxamide

Database IDs

• CAS Number: 1503-98-6
• MDL Number: MFCD00029076
• PubChem SID: 162026180
• PubChem CID: 1274476

CALCULATED PROPERTIES

• Acid pKa: 16.602226
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.19407652
• LogD (pH = 7.4): 0.19407655
• Log P: 0.19407655
• Molar Refractivity: 26.4661 cm^3
• Polarizability: 10.429774 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -0.201

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%