ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 86598
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: o1c(c(c(n1)C)C(=O)OCC)C(=O)C
• Canonical SMILES: CCOC(=O)c1c(C)noc1C(=O)C
• InChI: InChI=1S/C9H11NO4/c1-4-13-9(12)7-5(2)10-14-8(7)6(3)11/h4H2,1-3H3
• InChIKey: MPDKUFZYJWTWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate
• Synonyms: Ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate; 5-Acetyl-4-(ethoxycarbonyl)-3-methylisoxazole; 5-Acetyl-4-(ethoxycarbonyl)-3-methyl-1,2-oxazole; Ethyl 5-acetyl-3-methylisoxazole-4-carboxylate

Database IDs

• CAS Number: 129663-13-4
• MDL Number: MFCD00085047
• PubChem SID: 162073714
• PubChem CID: 3596327

CALCULATED PROPERTIES

• Acid pKa: 12.708181
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3070948
• LogD (pH = 7.4): 0.30709282
• Log P: 0.30709493
• Molar Refractivity: 49.1457 cm^3
• Polarizability: 18.221796 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95°C/0.5mm

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive