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

• ChemBase ID: 90493
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: o1c(nc(c1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1coc(n1)C
• InChI: InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-11-5(2)8-6/h4H,3H2,1-2H3
• InChIKey: JRPMRQTZCURBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-1,3-oxazole-4-carboxylate
• Synonyms: 4-(Ethoxycarbonyl)-2-methyl-1,3-oxazole; Ethyl 2-methyl-1,3-oxazole-4-carboxylate; 2-methyl-4-oxazolecarboxylic acid ethyl ester

Database IDs

• CAS Number: 10200-43-8
• PubChem SID: 162077293
• PubChem CID: 10402496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7843371
• LogD (pH = 7.4): 0.78433716
• Log P: 0.5843372
• Molar Refractivity: 37.61 cm^3
• Polarizability: 14.441414 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%