3-(chloromethyl)-5-propyl-1,2,4-oxadiazole

• ChemBase ID: 254201
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: n1c(noc1CCC)CCl
• Canonical SMILES: CCCc1onc(n1)CCl
• InChI: InChI=1S/C6H9ClN2O/c1-2-3-6-8-5(4-7)9-10-6/h2-4H2,1H3
• InChIKey: IGQFDWPUPCUBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195802
• PubChem SID: 164310111
• PubChem CID: 21431593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1600294
• LogD (pH = 7.4): 2.1600294
• Log P: 2.1600294
• Molar Refractivity: 39.7203 cm^3
• Polarizability: 14.649957 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%