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

• ChemBase ID: 33791
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(onc(c1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(c1)CC
• InChI: InChI=1S/C8H11NO3/c1-3-6-5-7(12-9-6)8(10)11-4-2/h5H,3-4H2,1-2H3
• InChIKey: DEEBIXLLZPVKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026941
• PubChem SID: 160997098
• PubChem CID: 14267326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4499831
• LogD (pH = 7.4): 1.4499832
• Log P: 1.4499832
• Molar Refractivity: 43.3698 cm^3
• Polarizability: 16.263065 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false