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

• ChemBase ID: 267767
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: c1([nH]c(=O)on1)c1nccnc1
• Canonical SMILES: O=c1onc([nH]1)c1cnccn1
• InChI: InChI=1S/C6H4N4O2/c11-6-9-5(10-12-6)4-3-7-1-2-8-4/h1-3H,(H,9,10,11)
• InChIKey: ALYSDVMPAXWPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrazin-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one
• IUPAC Traditional name: 3-(pyrazin-2-yl)-4H-1,2,4-oxadiazol-5-one
• Synonyms: 3-(pyrazin-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one

Database IDs

• MDL Number: MFCD12774159
• PubChem SID: 164323677
• PubChem CID: 457403

CALCULATED PROPERTIES

• Acid pKa: 8.860316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38805243
• LogD (pH = 7.4): -0.40096474
• Log P: -0.38788456
• Molar Refractivity: 37.2005 cm^3
• Polarizability: 14.258242 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): -0.865

Product Information

• Purity: 95%