but-3-enamide

• ChemBase ID: 163153
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: C=CCC(=O)N
• Canonical SMILES: NC(=O)CC=C
• InChI: InChI=1S/C4H7NO/c1-2-3-4(5)6/h2H,1,3H2,(H2,5,6)
• InChIKey: ABBZJHFBQXYTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-enamide
• IUPAC Traditional name: but-3-enamide
• Synonyms: Allylamide; Vinylacetamide; 3-Butenamide

Database IDs

• CAS Number: 28446-58-4
• PubChem SID: 162257288
• PubChem CID: 541483

CALCULATED PROPERTIES

• Acid pKa: 16.747192
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.18917182
• LogD (pH = 7.4): -0.1891718
• Log P: -0.1891718
• Molar Refractivity: 23.7379 cm^3
• Polarizability: 9.068256 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 66-68°C

Safety Information

• Storage Condition: -20°C Freezer