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

• ChemBase ID: 253015
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: c1(nc(on1)CCl)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1noc(n1)CCl
• InChI: InChI=1S/C11H11ClN2O2/c1-2-15-9-6-4-3-5-8(9)11-13-10(7-12)16-14-11/h3-6H,2,7H2,1H3
• InChIKey: RIDZZEICDWGEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691298
• PubChem SID: 164308925
• PubChem CID: 16227568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0878599
• LogD (pH = 7.4): 3.0878599
• Log P: 3.0878599
• Molar Refractivity: 72.4909 cm^3
• Polarizability: 23.768118 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.165

Product Information

• Purity: 95%