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

• ChemBase ID: 804427
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: o1c(nc(c1OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nc(oc1OCC)C
• InChI: InChI=1S/C9H13NO4/c1-4-12-8(11)7-9(13-5-2)14-6(3)10-7/h4-5H2,1-3H3
• InChIKey: FMEDHZJDWVCOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-ethoxy-2-methyl-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-ethoxy-2-methyl-1,3-oxazole-4-carboxylate
• Synonyms: ETHYL 5-ETHOXY-2-METHYLOXAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 3357-55-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0727649
• LogD (pH = 7.4): 1.0727649
• Log P: 0.8727649
• Molar Refractivity: 48.0751 cm^3
• Polarizability: 18.825119 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%