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

• ChemBase ID: 71763
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: o1c(cc(n1)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)c1noc(c1)CC
• InChI: InChI=1S/C8H11NO3/c1-3-6-5-7(9-12-6)8(10)11-4-2/h5H,3-4H2,1-2H3
• InChIKey: UBWKBDZVYQXLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103700
• PubChem CID: 13759262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6060102
• LogD (pH = 7.4): 1.6060102
• Log P: 1.6060102
• Molar Refractivity: 43.5756 cm^3
• Polarizability: 16.266592 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT