ethyl 5-oxo-4,5-dihydro-1,2-oxazole-4-carboxylate

• ChemBase ID: 59347
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: N1=CC(C(=O)O1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C=NOC1=O
• InChI: InChI=1S/C6H7NO4/c1-2-10-5(8)4-3-7-11-6(4)9/h3-4H,2H2,1H3
• InChIKey: XFJOSWQAWIEBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-oxo-4,5-dihydro-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate
• Synonyms: Ethyl 5-oxo-4,5-dihydroisoxazole-4-carboxylate

Database IDs

• CAS Number: 500348-26-5
• MDL Number: MFCD00020816
• PubChem SID: 162064110
• PubChem CID: 3292775

CALCULATED PROPERTIES

• Acid pKa: 4.4808283
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0586119
• LogD (pH = 7.4): -1.9343971
• Log P: 0.12336583
• Molar Refractivity: 34.2013 cm^3
• Polarizability: 13.503563 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false