ethyl 5-formyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 54132
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: o1c(cc(C(=O)OCC)n1)C=O
• Canonical SMILES: CCOC(=O)c1cc(on1)C=O
• InChI: InChI=1S/C7H7NO4/c1-2-11-7(10)6-3-5(4-9)12-8-6/h3-4H,2H2,1H3
• InChIKey: AGGPRSBKBRLUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-formyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-formyl-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-formylisoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD11052378
• PubChem SID: 162058895
• PubChem CID: 14439317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5164299
• LogD (pH = 7.4): 0.5164299
• Log P: 0.5164299
• Molar Refractivity: 40.3634 cm^3
• Polarizability: 14.676221 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%