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

• ChemBase ID: 41777
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C(=O)(CC(=O)c1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1ccccn1
• InChI: InChI=1S/C11H11NO4/c1-2-16-11(15)10(14)7-9(13)8-5-3-4-6-12-8/h3-6H,2,7H2,1H3
• InChIKey: FBIPIHMTJUPZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92288-93-2
• MDL Number: MFCD08056636
• PubChem SID: 162046540
• PubChem CID: 12171345

CALCULATED PROPERTIES

• Acid pKa: 8.541096
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6156071
• LogD (pH = 7.4): 1.5862625
• Log P: 1.6165547
• Molar Refractivity: 55.1397 cm^3
• Polarizability: 21.442831 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%