ethyl 5-formyl-3-methyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 54133
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: Cc1c(C(=O)OCC)c(on1)C=O
• Canonical SMILES: CCOC(=O)c1c(C=O)onc1C
• InChI: InChI=1S/C8H9NO4/c1-3-12-8(11)7-5(2)9-13-6(7)4-10/h4H,3H2,1-2H3
• InChIKey: NHHOKZUJGAXILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-formyl-3-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-formyl-3-methyl-1,2-oxazole-4-carboxylate
• Synonyms: Ethyl 5-formyl-3-methylisoxazole-4-carboxylate

Database IDs

• MDL Number: MFCD10568350
• PubChem SID: 162058896
• PubChem CID: 14669001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46194965
• LogD (pH = 7.4): 0.46194977
• Log P: 0.46194977
• Molar Refractivity: 45.3269 cm^3
• Polarizability: 16.408398 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+%