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

• ChemBase ID: 54105
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(C(=O)OCC)c(C(=O)C)c(on1)C
• Canonical SMILES: CCOC(=O)c1noc(c1C(=O)C)C
• InChI: InChI=1S/C9H11NO4/c1-4-13-9(12)8-7(5(2)11)6(3)14-10-8/h4H2,1-3H3
• InChIKey: KABXFHWGNZLDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15911-11-2
• MDL Number: MFCD00173953
• PubChem SID: 162058868
• PubChem CID: 27536

CALCULATED PROPERTIES

• Acid pKa: 14.104935
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8411353
• LogD (pH = 7.4): 0.8411352
• Log P: 0.6411353
• Molar Refractivity: 49.4544 cm^3
• Polarizability: 18.225626 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/0.3mm

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%