5-(pyrazin-2-yl)-1,3,4-oxadiazol-2-ol

• ChemBase ID: 58326
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: c1cncc(n1)c1nnc(o1)O
• Canonical SMILES: Oc1nnc(o1)c1cnccn1
• InChI: InChI=1S/C6H4N4O2/c11-6-10-9-5(12-6)4-3-7-1-2-8-4/h1-3H,(H,10,11)
• InChIKey: XZMSQFXKJVQENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrazin-2-yl)-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-(pyrazin-2-yl)-1,3,4-oxadiazol-2-ol
• Synonyms: 5-Pyrazin-2-yl-1,3,4-oxadiazol-2-ol

Database IDs

• MDL Number: MFCD05723092
• PubChem SID: 162063089
• PubChem CID: 45268253

CALCULATED PROPERTIES

• Acid pKa: 3.3465278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1681256
• LogD (pH = 7.4): -2.2660573
• Log P: -0.68935406
• Molar Refractivity: 48.8536 cm^3
• Polarizability: 14.665605 Å^3
• Polar Surface Area: 84.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false