3-methylpyridine-2,5-dicarboxylic acid

• ChemBase ID: 802718
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: n1c(c(cc(c1)C(=O)O)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)C)C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-4-2-5(7(10)11)3-9-6(4)8(12)13/h2-3H,1H3,(H,10,11)(H,12,13)
• InChIKey: JOMNLNYASZMDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine-2,5-dicarboxylic acid
• IUPAC Traditional name: 3-methylpyridine-2,5-dicarboxylic acid
• Synonyms: 3-METHYLPYRIDINE-2,5-DICARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 0.6308763
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9476938
• LogD (pH = 7.4): -5.675115
• Log P: 0.13523671
• Molar Refractivity: 43.0827 cm^3
• Polarizability: 16.015528 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%