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

• ChemBase ID: 815588
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: o1c(nc(c1C)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)c1nc(oc1C)CC
• InChI: InChI=1S/C9H13NO3/c1-4-7-10-8(6(3)13-7)9(11)12-5-2/h4-5H2,1-3H3
• InChIKey: QYSNAPIRTNZXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 137267-49-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.684434
• LogD (pH = 7.4): 1.6844343
• Log P: 1.4844344
• Molar Refractivity: 47.3866 cm^3
• Polarizability: 18.014414 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%