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

• ChemBase ID: 73386
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: O=C(C(=O)CC(=O)c1ccncc1)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccncc1
• InChI: InChI=1S/C10H9NO4/c1-15-10(14)9(13)6-8(12)7-2-4-11-5-3-7/h2-5H,6H2,1H3
• InChIKey: WOCFUTQLECHXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dioxo-4-(pyridin-4-yl)butanoate
• IUPAC Traditional name: methyl 2,4-dioxo-4-(pyridin-4-yl)butanoate
• Synonyms: 4-(3,4-Dioxo-4-methoxybutanoyl)pyridine; Methyl 2,4-dioxo-4-(pyridin-4-yl)butyrate; Methyl 2,4-dioxo-4-(pyridin-4-yl)butanoate; methyl 2,4-dioxo-4-pyridin-4-ylbutanoate

Database IDs

• CAS Number: 374063-91-9
• MDL Number: MFCD06245329
• PubChem SID: 162038306
• PubChem CID: 2771617

CALCULATED PROPERTIES

• Acid pKa: 8.664462
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8723706
• LogD (pH = 7.4): 0.8508859
• Log P: 0.8738964
• Molar Refractivity: 50.7631 cm^3
• Polarizability: 19.613132 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95°C; 93 - 95°C
• Hydrophobicity(logP): 0.197

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%