5-oxo-4,5-dihydropyrazine-2-carboxylic acid

• ChemBase ID: 293756
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: O=C(c1c[nH]c(=O)cn1)O
• Canonical SMILES: OC(=O)c1c[nH]c(=O)cn1
• InChI: InChI=1S/C5H4N2O3/c8-4-2-6-3(1-7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)
• InChIKey: CGQFCIHUUCMACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-4,5-dihydropyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-oxo-4H-pyrazine-2-carboxylic acid
• Synonyms: 5-Hydroxypyrazine-2-carboxylic acid

Database IDs

• CAS Number: 34604-60-9
• MDL Number: MFCD00190599
• PubChem SID: 180679287
• PubChem CID: 161825

CALCULATED PROPERTIES

• Acid pKa: 2.6991713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3933802
• LogD (pH = 7.4): -4.1676064
• 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: 95+%