ethyl 6-acetylpyridine-2-carboxylate

• ChemBase ID: 50765
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: n1c(C(=O)OCC)cccc1C(=O)C
• Canonical SMILES: CCOC(=O)c1cccc(n1)C(=O)C
• InChI: InChI=1S/C10H11NO3/c1-3-14-10(13)9-6-4-5-8(11-9)7(2)12/h4-6H,3H2,1-2H3
• InChIKey: COYXIUHSZNHMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-acetylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-acetylpyridine-2-carboxylate
• Synonyms: Ethyl 6-acetyl-2-pyridinecarboxylate; 6-Acetyl-pyridine-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 114578-70-0
• MDL Number: MFCD09261291
• PubChem SID: 162055528
• PubChem CID: 11586434

CALCULATED PROPERTIES

• Acid pKa: 14.768452
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2452053
• LogD (pH = 7.4): 1.2452065
• Log P: 1.2452065
• Molar Refractivity: 50.3338 cm^3
• Polarizability: 19.469545 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51 (lit) °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 97%