ethyl 1,2-oxazole-4-carboxylate

• ChemBase ID: 60365
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: o1cc(cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1conc1
• InChI: InChI=1S/C6H7NO3/c1-2-9-6(8)5-3-7-10-4-5/h3-4H,2H2,1H3
• InChIKey: SNBLIYQEFSVZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 1,2-oxazole-4-carboxylate
• Synonyms: Ethyl isoxazole-4-carboxylate; ISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 80370-40-7
• MDL Number: MFCD07368244
• PubChem SID: 162026106
• PubChem CID: 15590757

CALCULATED PROPERTIES

• Acid pKa: 19.901394
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6980761
• LogD (pH = 7.4): 0.6980761
• Log P: 0.6980761
• Molar Refractivity: 34.2739 cm^3
• Polarizability: 12.697671 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%