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

• ChemBase ID: 73425
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: O=C(C(=O)CC(=O)c1ccncc1)O
• Canonical SMILES: O=C(c1ccncc1)CC(=O)C(=O)O
• InChI: InChI=1S/C9H7NO4/c11-7(5-8(12)9(13)14)6-1-3-10-4-2-6/h1-4H,5H2,(H,13,14)
• InChIKey: ROQQLNHLFCKPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98589-58-3
• MDL Number: MFCD06245354
• PubChem SID: 162038345
• PubChem CID: 516697

CALCULATED PROPERTIES

• Acid pKa: 2.2572608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.425773
• LogD (pH = 7.4): -3.0182993
• Log P: -0.40405798
• Molar Refractivity: 45.994 cm^3
• Polarizability: 17.556189 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant