prop-2-ynamide

• ChemBase ID: 176941
• Molecular Formular: C3H3NO
• Molecular Mass: 69.06202
• Monoisotopic Mass: 69.02146372
• SMILES: C#CC(=O)N
• Canonical SMILES: NC(=O)C#C
• InChI: InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)
• InChIKey: HCJTYESURSHXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-ynamide
• IUPAC Traditional name: propiolamide
• Synonyms: Propynoic Acid Amide, Propynamide; Propiolamide

Database IDs

• CAS Number: 7341-96-0
• PubChem SID: 164232851
• PubChem CID: 101445

CALCULATED PROPERTIES

• Acid pKa: 14.064922
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6249729
• LogD (pH = 7.4): -0.6249728
• Log P: -0.6249729
• Molar Refractivity: 17.6062 cm^3
• Polarizability: 6.404274 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMF; DMSO; Ethanol; Methanol
• Apperance: Waxy Yellow Solid
• Melting Point: 41-44°C

Safety Information

• Storage Condition: -20°C Freezer