pyrazine-2,3-diol

• ChemBase ID: 101023
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: c1(c(nccn1)O)O
• Canonical SMILES: Oc1nccnc1O
• InChI: InChI=1S/C4H4N2O2/c7-3-4(8)6-2-1-5-3/h1-2H,(H,5,7)(H,6,8)
• InChIKey: CIGLZLCKRXOFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazine-2,3-diol
• IUPAC Traditional name: pyrazine-2,3-diol
• Synonyms: pyrazine-2,3-diol

Database IDs

• CAS Number: 931-18-0
• MDL Number: MFCD00085020
• PubChem SID: 162087477
• PubChem CID: 2774693

CALCULATED PROPERTIES

• Acid pKa: 10.48122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11968087
• LogD (pH = 7.4): 0.11933069
• Log P: 0.11968538
• Molar Refractivity: 26.333 cm^3
• Polarizability: 9.8571615 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH