pyrazine-2,5-diol

• ChemBase ID: 806436
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: c1c(ncc(n1)O)O
• Canonical SMILES: Oc1ncc(nc1)O
• InChI: InChI=1S/C4H4N2O2/c7-3-1-5-4(8)2-6-3/h1-2H,(H,5,8)(H,6,7)
• InChIKey: USHRADXTTYICIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazine-2,5-diol
• IUPAC Traditional name: pyrazine-2,5-diol
• Synonyms: PYRAZINE-2,5-DIOL

Database IDs

• CAS Number: 134434-28-9

CALCULATED PROPERTIES

• Acid pKa: 10.793019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11968318
• LogD (pH = 7.4): 0.11951191
• Log P: 0.11968538
• Molar Refractivity: 26.333 cm^3
• Polarizability: 9.855658 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%