ethyl 2,4-dioxo-4-(pyridin-3-yl)butanoate

• ChemBase ID: 252574
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C(=O)(CC(=O)c1cnccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1cccnc1
• InChI: InChI=1S/C11H11NO4/c1-2-16-11(15)10(14)6-9(13)8-4-3-5-12-7-8/h3-5,7H,2,6H2,1H3
• InChIKey: ZADSMLIXHMTDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-4-(pyridin-3-yl)butanoate
• IUPAC Traditional name: ethyl 2,4-dioxo-4-(pyridin-3-yl)butanoate
• Synonyms: ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate

Database IDs

• MDL Number: MFCD03411540
• PubChem SID: 164308484
• PubChem CID: 12246594

CALCULATED PROPERTIES

• Acid pKa: 8.626141
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2301408
• LogD (pH = 7.4): 1.2056532
• Log P: 1.2307043
• Molar Refractivity: 55.5117 cm^3
• Polarizability: 21.438126 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%