methyl 1,3-oxazole-4-carboxylate

• ChemBase ID: 291953
• Molecular Formular: C5H5NO3
• Molecular Mass: 127.0981
• Monoisotopic Mass: 127.02694303
• SMILES: COC(=O)c1cocn1
• Canonical SMILES: COC(=O)c1cocn1
• InChI: InChI=1S/C5H5NO3/c1-8-5(7)4-2-9-3-6-4/h2-3H,1H3
• InChIKey: JZSAEGOONAZWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 1,3-oxazole-4-carboxylate
• Synonyms: Methyl oxazole-4-carboxylate

Database IDs

• CAS Number: 170487-38-4
• PubChem SID: 180677484
• PubChem CID: 22647202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3044645
• LogD (pH = 7.4): 0.3044645
• Log P: 0.10446449
• Molar Refractivity: 28.4207 cm^3
• Polarizability: 10.888955 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%