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

• ChemBase ID: 10192
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1c(ncc(c1)C(=O)O)C(C=O)C=O
• Canonical SMILES: O=CC(c1ccc(cn1)C(=O)O)C=O
• InChI: InChI=1S/C9H7NO4/c11-4-7(5-12)8-2-1-6(3-10-8)9(13)14/h1-5,7H,(H,13,14)
• InChIKey: ASEYNVDFAPPYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,3-dioxopropan-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(1,3-dioxopropan-2-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(5-Carboxypyridin-2-yl)malondialdehyde; 2-(3-Hydroxycarbonyl-6-pyridyl)malondialdehyde

Database IDs

• CAS Number: 212755-81-2
• MDL Number: MFCD00216532
• PubChem SID: 160973499
• PubChem CID: 2735205

CALCULATED PROPERTIES

• Acid pKa: -6.67779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.045086
• LogD (pH = 7.4): -5.048309
• Log P: -4.7961574
• Molar Refractivity: 46.5338 cm^3
• Polarizability: 17.546415 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >275°C(dec); 275(dec.)°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• TSCA Listed: false