pyrazine-2,5-dicarboxylic acid

• ChemBase ID: 287452
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: O=C(c1ncc(C(=O)O)nc1)O
• Canonical SMILES: OC(=O)c1ncc(nc1)C(=O)O
• InChI: InChI=1S/C6H4N2O4/c9-5(10)3-1-7-4(2-8-3)6(11)12/h1-2H,(H,9,10)(H,11,12)
• InChIKey: GMIOYJQLNFNGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazine-2,5-dicarboxylic acid
• IUPAC Traditional name: pyrazine-2,5-dicarboxylic acid
• Synonyms: Pyrazine-2,5-dicarboxylic acid

Database IDs

• CAS Number: 122-05-4
• PubChem SID: 180672983
• PubChem CID: 255280

CALCULATED PROPERTIES

• Acid pKa: 3.018882
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.4365616
• LogD (pH = 7.4): -7.0917354
• Log P: -0.37523258
• Molar Refractivity: 35.5126 cm^3
• Polarizability: 13.496361 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%