ethyl 5-acetylpyridine-2-carboxylate

• ChemBase ID: 51193
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: n1c(C(=O)OCC)ccc(C(=O)C)c1
• Canonical SMILES: CCOC(=O)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C10H11NO3/c1-3-14-10(13)9-5-4-8(6-11-9)7(2)12/h4-6H,3H2,1-2H3
• InChIKey: RFDWKERHLALZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-acetylpyridine-2-carboxylate
• Synonyms: Ethyl 5-acetyl-2-pyridinecarboxylate

Database IDs

• CAS Number: 99060-45-4
• MDL Number: MFCD16140282
• PubChem SID: 162055956
• PubChem CID: 50853197

CALCULATED PROPERTIES

• Acid pKa: 15.280147
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.859346
• LogD (pH = 7.4): 0.85935605
• Log P: 0.85935616
• Molar Refractivity: 50.7058 cm^3
• Polarizability: 19.465422 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%