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

• ChemBase ID: 253554
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: n1c(onc1CCCC)CCl
• Canonical SMILES: CCCCc1noc(n1)CCl
• InChI: InChI=1S/C7H11ClN2O/c1-2-3-4-6-9-7(5-8)11-10-6/h2-5H2,1H3
• InChIKey: NLICAZMQVLJBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040580
• PubChem SID: 164309464
• PubChem CID: 16227895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5802686
• LogD (pH = 7.4): 2.5802686
• Log P: 2.5802686
• Molar Refractivity: 44.3213 cm^3
• Polarizability: 16.467901 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.912

Product Information

• Purity: 95%