2,4-dioxo-4-(pyridin-3-yl)butanoic acid

• ChemBase ID: 73426
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: O=C(C(=O)CC(=O)c1cccnc1)O
• Canonical SMILES: OC(=O)C(=O)CC(=O)c1cccnc1
• InChI: InChI=1S/C9H7NO4/c11-7(4-8(12)9(13)14)6-2-1-3-10-5-6/h1-3,5H,4H2,(H,13,14)
• InChIKey: PISWNSJFMUGNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-4-(pyridin-3-yl)butanoic acid
• IUPAC Traditional name: 2,4-dioxo-4-(pyridin-3-yl)butanoic acid
• Synonyms: 2,4-Dioxo-4-(pyridin-3-yl)butanoic acid

Database IDs

• CAS Number: 394655-14-2
• MDL Number: MFCD06245355
• PubChem SID: 162038346
• PubChem CID: 516696

CALCULATED PROPERTIES

• Acid pKa: 2.3634326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.501411
• LogD (pH = 7.4): -3.0217824
• Log P: 0.31618345
• Molar Refractivity: 45.994 cm^3
• Polarizability: 17.556145 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant