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

• ChemBase ID: 249969
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n1c(noc1CCCCl)c1ccccc1
• Canonical SMILES: ClCCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C11H11ClN2O/c12-8-4-7-10-13-11(14-15-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: KGPLNKMMWKJLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91066-23-8
• MDL Number: MFCD07330008
• PubChem SID: 164305879
• PubChem CID: 4962827

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3992395
• LogD (pH = 7.4): 3.3992398
• Log P: 3.3992398
• Molar Refractivity: 70.7335 cm^3
• Polarizability: 22.981558 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.632

Product Information

• Purity: 95%