dimethylpyrazine-2,5-diol

• ChemBase ID: 806437
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(c(nc(c(n1)O)C)O)C
• Canonical SMILES: Cc1nc(O)c(nc1O)C
• InChI: InChI=1S/C6H8N2O2/c1-3-5(9)8-4(2)6(10)7-3/h1-2H3,(H,7,10)(H,8,9)
• InChIKey: UBLIPIZCRRMCHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethylpyrazine-2,5-diol
• IUPAC Traditional name: dimethylpyrazine-2,5-diol
• Synonyms: 3,6-DIMETHYLPYRAZINE-2,5-DIOL

Database IDs

• CAS Number: 89532-72-9

CALCULATED PROPERTIES

• Acid pKa: 11.577823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3824252
• LogD (pH = 7.4): 0.3823972
• Log P: 0.38242573
• Molar Refractivity: 35.516 cm^3
• Polarizability: 13.349635 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%