2-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]acetohydrazide

• ChemBase ID: 82901
• Molecular Formular: C8H8N6O2
• Molecular Mass: 220.18812
• Monoisotopic Mass: 220.07087353
• SMILES: n1c(CC(=O)NN)onc1c1nccnc1
• Canonical SMILES: NNC(=O)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C8H8N6O2/c9-13-6(15)3-7-12-8(14-16-7)5-4-10-1-2-11-5/h1-2,4H,3,9H2,(H,13,15)
• InChIKey: OBZQEORKTFGMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]acetohydrazide
• IUPAC Traditional name: 2-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]acetohydrazide
• Synonyms: 2-(3-Pyrazin-2-yl-1,2,4-oxadiazol-5-yl)ethanohydrazide; 2-(3-Pyrazin-2-yl-1,2,4-oxadiazol-5-yl)acetohydrazide

Database IDs

• CAS Number: 175203-77-7
• MDL Number: MFCD00219748
• PubChem SID: 162070020
• PubChem CID: 2779273

CALCULATED PROPERTIES

• Acid pKa: 11.474041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.84763753
• LogD (pH = 7.4): -0.84594446
• Log P: -0.8458879
• Molar Refractivity: 64.4905 cm^3
• Polarizability: 20.373167 Å^3
• Polar Surface Area: 119.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C

Safety Information

• Storage Warning: Irritant/Store Cold