2-chloro-N-(1,2-oxazol-3-yl)acetamide

• ChemBase ID: 252418
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: c1(nocc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccon1
• InChI: InChI=1S/C5H5ClN2O2/c6-3-5(9)7-4-1-2-10-8-4/h1-2H,3H2,(H,7,8,9)
• InChIKey: GELQNFUTLQVZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,2-oxazol-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1,2-oxazol-3-yl)acetamide
• Synonyms: 2-chloro-N-isoxazol-3-ylacetamide

Database IDs

• MDL Number: MFCD08444310
• PubChem SID: 164308328
• PubChem CID: 13362918

CALCULATED PROPERTIES

• Acid pKa: 11.0444355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70730174
• LogD (pH = 7.4): 0.70720935
• Log P: 0.7073029
• Molar Refractivity: 37.4297 cm^3
• Polarizability: 13.235666 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.558

Product Information

• Purity: 95%