ethyl 1,3-oxazole-2-carboxylate

• ChemBase ID: 70826
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: o1c(ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncco1
• InChI: InChI=1S/C6H7NO3/c1-2-9-6(8)5-7-3-4-10-5/h3-4H,2H2,1H3
• InChIKey: JYQRCIRWXOYCLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-oxazole-2-carboxylate
• IUPAC Traditional name: ethyl 1,3-oxazole-2-carboxylate
• Synonyms: Ethyl oxazole-2-carboxylate

Database IDs

• CAS Number: 33036-67-8
• MDL Number: MFCD04114939
• PubChem SID: 162036535
• PubChem CID: 18465927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.652967
• LogD (pH = 7.4): 0.65296704
• Log P: 0.45296702
• Molar Refractivity: 33.0185 cm^3
• Polarizability: 12.70087 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%