3-(pyrazin-2-yl)-1,2,4-oxadiazole-5-carboxylate

• ChemBase ID: 116771
• Molecular Formular: C7H3N4O3-
• Molecular Mass: 191.12372
• Monoisotopic Mass: 191.02051498
• SMILES: n1c(onc1c1nccnc1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1onc(n1)c1cnccn1
• InChI: InChI=1S/C7H4N4O3/c12-7(13)6-10-5(11-14-6)4-3-8-1-2-9-4/h1-3H,(H,12,13)/p-1
• InChIKey: YSLWFMVPQCLGIV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrazin-2-yl)-1,2,4-oxadiazole-5-carboxylate
• IUPAC Traditional name: 3-(pyrazin-2-yl)-1,2,4-oxadiazole-5-carboxylate
• Synonyms: Potassium 3-pyrazin-2-yl-1,2,4-oxadiazole-5-carboxylate

Database IDs

• MDL Number: MFCD11986855
• PubChem SID: 162101921
• PubChem CID: 33679131

CALCULATED PROPERTIES

• Acid pKa: 2.5144591
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.854951
• LogD (pH = 7.4): -3.5344334
• Log P: 0.035046216
• Molar Refractivity: 64.9699 cm^3
• Polarizability: 16.367188 Å^3
• Polar Surface Area: 104.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.85947

Product Information

• Purity: 95+%
• Salt Data: K+