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

• ChemBase ID: 800799
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: o1c(nc(c1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1occ(n1)C
• InChI: InChI=1S/C7H9NO3/c1-3-10-7(9)6-8-5(2)4-11-6/h4H,3H2,1-2H3
• InChIKey: BURJGDDAPYCFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-1,3-oxazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-1,3-oxazole-2-carboxylate
• Synonyms: 4-Methyl-oxazole-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 90892-99-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78433716
• LogD (pH = 7.4): 0.78433716
• Log P: 0.5843372
• Molar Refractivity: 37.61 cm^3
• Polarizability: 14.44536 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%