3-carboxypyrazin-1-ium-1-olate

• ChemBase ID: 177117
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1cnc(c[n+]1[O-])C(=O)O
• Canonical SMILES: [O-][n+]1cc(ncc1)C(=O)O
• InChI: InChI=1S/C5H4N2O3/c8-5(9)4-3-7(10)2-1-6-4/h1-3H,(H,8,9)
• InChIKey: ACHIKYKJUATOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carboxypyrazin-1-ium-1-olate
• IUPAC Traditional name: 3-carboxypyrazin-1-ium-1-olate
• Synonyms: 2-Pyrazinecarboxylic Acid 4-Oxide

Database IDs

• CAS Number: 874-54-4
• PubChem SID: 164233027
• PubChem CID: 12295731

CALCULATED PROPERTIES

• Acid pKa: 3.1328406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0189643
• LogD (pH = 7.4): -5.135355
• Log P: -1.6788228
• Molar Refractivity: 32.3179 cm^3
• Polarizability: 11.5416565 Å^3
• Polar Surface Area: 75.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White Solid
• Melting Point: 185-187°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator

REFERENCES

• Ambrogi, V., et al.: Eur. J. Med. Chem., 15, 157 (1980)