ethyl 5-hydroxy-1,2-oxazole-4-carboxylate

• ChemBase ID: 287646
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: O=C(c1c(O)onc1)OCC
• Canonical SMILES: CCOC(=O)c1cnoc1O
• InChI: InChI=1S/C6H7NO4/c1-2-10-5(8)4-3-7-11-6(4)9/h3,9H,2H2,1H3
• InChIKey: NLSRQXPNVWEMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-1,2-oxazole-4-carboxylate
• Synonyms: Ethyl 5-hydroxy-4-isoxazolecarboxylate

Database IDs

• CAS Number: 500348-26-5
• MDL Number: MFCD00020816
• PubChem SID: 180673177
• PubChem CID: 239539

CALCULATED PROPERTIES

• Acid pKa: 1.5801808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37762597
• LogD (pH = 7.4): -0.37885892
• Log P: 1.1338018
• Molar Refractivity: 35.5081 cm^3
• Polarizability: 13.394957 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%