ethyl 2-oxo-2,3-dihydro-1,3-oxazole-4-carboxylate

• ChemBase ID: 291379
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: O=C(c1coc(=O)[nH]1)OCC
• Canonical SMILES: CCOC(=O)c1coc(=O)[nH]1
• InChI: InChI=1S/C6H7NO4/c1-2-10-5(8)4-3-11-6(9)7-4/h3H,2H2,1H3,(H,7,9)
• InChIKey: QWJPLUWNLLBZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2,3-dihydro-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-oxo-3H-1,3-oxazole-4-carboxylate
• Synonyms: Ethyl 2-oxo-2,3-dihydrooxazole-4-carboxylate

Database IDs

• CAS Number: 874827-32-4
• MDL Number: MFCD09878408
• PubChem SID: 180676910
• PubChem CID: 46738668

CALCULATED PROPERTIES

• Acid pKa: 7.6877875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36059263
• LogD (pH = 7.4): 0.20733806
• Log P: 0.3630806
• Molar Refractivity: 35.2178 cm^3
• Polarizability: 13.653312 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%