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

• ChemBase ID: 53128
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(cc(no1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(c1)C
• InChI: InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)8-11-6/h4H,3H2,1-2H3
• InChIKey: LPMIZTNZMHVVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63366-79-0
• MDL Number: MFCD11656615
• PubChem SID: 162057891
• PubChem CID: 10329487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74944717
• LogD (pH = 7.4): 0.7494474
• Log P: 0.7494474
• Molar Refractivity: 38.7429 cm^3
• Polarizability: 14.443314 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.17

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%