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

• ChemBase ID: 798766
• Molecular Formular: C6H5NO4
• Molecular Mass: 155.1082
• Monoisotopic Mass: 155.02185765
• SMILES: o1nc(cc1C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(on1)C=O
• InChI: InChI=1S/C6H5NO4/c1-10-6(9)5-2-4(3-8)11-7-5/h2-3H,1H3
• InChIKey: RSOKVJLXFFQLLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-formyl-1,2-oxazole-3-carboxylate
• Synonyms: methyl 5-formylisoxazole-3-carboxylate

Database IDs

• CAS Number: 22667-21-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15962197
• LogD (pH = 7.4): 0.15962197
• Log P: 0.15962197
• Molar Refractivity: 35.6148 cm^3
• Polarizability: 12.874954 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%