4-methylpyridine-2,6-dicarboxylic acid

• ChemBase ID: 814176
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: n1c(cc(cc1C(=O)O)C)C(=O)O
• Canonical SMILES: Cc1cc(nc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-4-2-5(7(10)11)9-6(3-4)8(12)13/h2-3H,1H3,(H,10,11)(H,12,13)
• InChIKey: JBEZLFAVOCTFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-2,6-dicarboxylic acid
• IUPAC Traditional name: 4-methylpyridine-2,6-dicarboxylic acid
• Synonyms: 4-methylpyridine-2,6-dicarboxylic acid

Database IDs

• CAS Number: 37645-36-6

CALCULATED PROPERTIES

• Acid pKa: 3.0864398
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4090245
• LogD (pH = 7.4): -5.2978735
• Log P: 1.3558612
• Molar Refractivity: 42.7107 cm^3
• Polarizability: 16.017927 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%