methyl 1,2-oxazole-4-carboxylate

• ChemBase ID: 808915
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: o1ncc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1conc1
• InChI: InChI=1S/C5H5NO3/c1-8-5(7)4-2-6-9-3-4/h2-3H,1H3
• InChIKey: LBBXBTTYJMXYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 1,2-oxazole-4-carboxylate
• Synonyms: ISOXAZOLE-4-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 15166-81-1

CALCULATED PROPERTIES

• Acid pKa: 19.909365
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34126815
• LogD (pH = 7.4): 0.34126818
• Log P: 0.34126818
• Molar Refractivity: 29.5253 cm^3
• Polarizability: 10.890032 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%