6-oxo-1,6-dihydropyrazine-2-carboxylic acid

• ChemBase ID: 802285
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1c([nH]c(=O)cn1)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(=O)[nH]1
• InChI: InChI=1S/C5H4N2O3/c8-4-2-6-1-3(7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)
• InChIKey: LHXIGTYJDLGWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1,6-dihydropyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-oxo-1H-pyrazine-2-carboxylic acid
• Synonyms: 6-OXO-1,6-DIHYDROPYRAZINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 13924-99-7

CALCULATED PROPERTIES

• Acid pKa: 3.4900877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6674345
• LogD (pH = 7.4): -4.044667
• Log P: -0.66623765
• Molar Refractivity: 31.8866 cm^3
• Polarizability: 11.6162 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%