methyl 1,2-oxazole-5-carboxylate

• ChemBase ID: 74180
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: n1ccc(o1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccno1
• InChI: InChI=1S/C5H5NO3/c1-8-5(7)4-2-3-6-9-4/h2-3H,1H3
• InChIKey: ILPCPKZAAQXHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2-oxazole-5-carboxylate
• IUPAC Traditional name: methyl 1,2-oxazole-5-carboxylate
• Synonyms: Methyl isoxazole-5-carboxylate

Database IDs

• MDL Number: MFCD01570794
• PubChem SID: 162039099
• PubChem CID: 2736892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.26126927
• LogD (pH = 7.4): 0.2612693
• Log P: 0.2612693
• Molar Refractivity: 29.4028 cm^3
• Polarizability: 10.894083 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C

Safety Information

• Storage Warning: Irritant