ethyl 5-acetyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 53790
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: o1c(cc(n1)C(=O)OCC)C(=O)C
• Canonical SMILES: CCOC(=O)c1noc(c1)C(=O)C
• InChI: InChI=1S/C8H9NO4/c1-3-12-8(11)6-4-7(5(2)10)13-9-6/h4H,3H2,1-2H3
• InChIKey: WHZRTVZOVQOWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-acetyl-1,2-oxazole-3-carboxylate
• Synonyms: 5-Acetyl-isoxazole-3-carboxylic acid ethyl ester; Ethyl 5-acetylisoxazole-3-carboxylate

Database IDs

• CAS Number: 104776-70-7
• MDL Number: MFCD00085046
• PubChem SID: 162058553
• PubChem CID: 2736353

CALCULATED PROPERTIES

• Acid pKa: 13.299292
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3615751
• LogD (pH = 7.4): 0.36157456
• Log P: 0.3615751
• Molar Refractivity: 44.1822 cm^3
• Polarizability: 16.48466 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%