3-(4-chlorophenyl)-5-hydrazinyl-1,2,4-oxadiazole

• ChemBase ID: 274108
• Molecular Formular: C8H7ClN4O
• Molecular Mass: 210.62038
• Monoisotopic Mass: 210.03083854
• SMILES: n1c(noc1NN)c1ccc(cc1)Cl
• Canonical SMILES: NNc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClN4O/c9-6-3-1-5(2-4-6)7-11-8(12-10)14-13-7/h1-4H,10H2,(H,11,12,13)
• InChIKey: DJKHQQIRMUDFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-hydrazinyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-hydrazinyl-1,2,4-oxadiazole
• Synonyms: 3-(4-chlorophenyl)-5-hydrazinyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD16818343
• PubChem SID: 164330018
• PubChem CID: 52363987

CALCULATED PROPERTIES

• Acid pKa: -2.228133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83215564
• LogD (pH = 7.4): 0.8322337
• Log P: 2.7397022
• Molar Refractivity: 66.07 cm^3
• Polarizability: 20.190363 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.735

Product Information

• Purity: 95%