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

• ChemBase ID: 53126
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(nocc1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nocc1C
• InChI: InChI=1S/C7H9NO3/c1-3-10-7(9)6-5(2)4-11-8-6/h4H,3H2,1-2H3
• InChIKey: GLIAHNBDYLZILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38061-69-7
• MDL Number: MFCD14584426
• PubChem SID: 162057889
• PubChem CID: 14676600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3973478
• LogD (pH = 7.4): 1.3973478
• Log P: 1.3973478
• Molar Refractivity: 38.9431 cm^3
• Polarizability: 14.446913 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%