5-methylpyrazine-2,3-dicarboxylic acid

• ChemBase ID: 795865
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: c1(c(ncc(n1)C)C(=O)O)C(=O)O
• Canonical SMILES: Cc1cnc(c(n1)C(=O)O)C(=O)O
• InChI: InChI=1S/C7H6N2O4/c1-3-2-8-4(6(10)11)5(9-3)7(12)13/h2H,1H3,(H,10,11)(H,12,13)
• InChIKey: ZSVGGGCOTVOOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrazine-2,3-dicarboxylic acid
• IUPAC Traditional name: 5-methylpyrazine-2,3-dicarboxylic acid
• Synonyms: 5-Methylpyrazine-2,3-dicarboxylic acid

Database IDs

• CAS Number: 5521-60-8

CALCULATED PROPERTIES

• Acid pKa: 2.7132766
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.6262045
• LogD (pH = 7.4): -7.001301
• Log P: -0.2438624
• Molar Refractivity: 40.1041 cm^3
• Polarizability: 15.2254 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%