ethyl 6-acetylpyridine-3-carboxylate

• ChemBase ID: 802240
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: O(C(=O)c1ccc(nc1)C(=O)C)CC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)C(=O)C
• InChI: InChI=1S/C10H11NO3/c1-3-14-10(13)8-4-5-9(7(2)12)11-6-8/h4-6H,3H2,1-2H3
• InChIKey: DHPDCCVUUOAWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-acetylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-acetylpyridine-3-carboxylate
• Synonyms: ETHYL 6-ACETYLNICOTINATE

Database IDs

• CAS Number: 20857-24-3

CALCULATED PROPERTIES

• Acid pKa: 14.679864
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0593449
• LogD (pH = 7.4): 1.059356
• Log P: 1.0593561
• Molar Refractivity: 50.7058 cm^3
• Polarizability: 19.464226 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%