6-(1,3-dioxopropan-2-yl)pyridine-2-carboxylic acid

• ChemBase ID: 10193
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1c(nc(cc1)C(=O)O)C(C=O)C=O
• Canonical SMILES: O=CC(c1cccc(n1)C(=O)O)C=O
• InChI: InChI=1S/C9H7NO4/c11-4-6(5-12)7-2-1-3-8(10-7)9(13)14/h1-6H,(H,13,14)
• InChIKey: WVLIQUPRRVSTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,3-dioxopropan-2-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(1,3-dioxopropan-2-yl)pyridine-2-carboxylic acid
• Synonyms: 2-(2-Carboxypyridin-6-yl)malondialdehyde; 2-(2-Hydroxycarbonyl-6-pyridyl)malondialdehyde

Database IDs

• CAS Number: 212755-80-1
• MDL Number: MFCD00216531
• PubChem SID: 160973500
• PubChem CID: 2735204

CALCULATED PROPERTIES

• Acid pKa: -7.8427024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.1265907
• LogD (pH = 7.4): -5.1266336
• Log P: -4.8866253
• Molar Refractivity: 46.1618 cm^3
• Polarizability: 17.55198 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280°C(dec); 280(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false