5-hydrazinyl-3-phenyl-1,2,4-oxadiazole

• ChemBase ID: 268517
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n1c(noc1NN)c1ccccc1
• Canonical SMILES: NNc1onc(n1)c1ccccc1
• InChI: InChI=1S/C8H8N4O/c9-11-8-10-7(12-13-8)6-4-2-1-3-5-6/h1-5H,9H2,(H,10,11,12)
• InChIKey: DZEMASDGXBAGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydrazinyl-3-phenyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-hydrazinyl-3-phenyl-1,2,4-oxadiazole
• Synonyms: 5-hydrazinyl-3-phenyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD04970007
• PubChem SID: 164324427
• PubChem CID: 12728444

CALCULATED PROPERTIES

• Acid pKa: -2.2282395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2679658
• LogD (pH = 7.4): 0.26804423
• Log P: 2.175514
• Molar Refractivity: 61.2652 cm^3
• Polarizability: 18.277176 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.018

Product Information

• Purity: 95%