ethyl 4-(pyridine-2-carbonyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 41624
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(c(noc1)C(=O)OCC)C(=O)c1ncccc1
• Canonical SMILES: CCOC(=O)c1nocc1C(=O)c1ccccn1
• InChI: InChI=1S/C12H10N2O4/c1-2-17-12(16)10-8(7-18-14-10)11(15)9-5-3-4-6-13-9/h3-7H,2H2,1H3
• InChIKey: PVXQAYAPUGAPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(pyridine-2-carbonyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-(pyridine-2-carbonyl)-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 4-(2-pyridinylcarbonyl)-3-isoxazolecarboxylate

Database IDs

• MDL Number: MFCD00664774
• PubChem SID: 162046387
• PubChem CID: 2764036

CALCULATED PROPERTIES

• Acid pKa: 19.077791
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5112237
• LogD (pH = 7.4): 1.5114545
• Log P: 1.5114574
• Molar Refractivity: 61.9485 cm^3
• Polarizability: 23.437979 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63 °C; 61-63°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%