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

• ChemBase ID: 250714
• Molecular Formular: C11H10Cl2N2O
• Molecular Mass: 257.1159
• Monoisotopic Mass: 256.01701831
• SMILES: n1c(noc1CCCCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCCCc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10Cl2N2O/c12-7-1-2-10-14-11(15-16-10)8-3-5-9(13)6-4-8/h3-6H,1-2,7H2
• InChIKey: WAQWXSYGLUTHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92286-43-6
• MDL Number: MFCD07355848
• PubChem SID: 164306624
• PubChem CID: 7131398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9634278
• LogD (pH = 7.4): 3.9634278
• Log P: 3.9634278
• Molar Refractivity: 75.5383 cm^3
• Polarizability: 24.892727 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.349

Product Information

• Purity: 95%