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

• ChemBase ID: 253590
• Molecular Formular: C5H7ClN2O
• Molecular Mass: 146.57488
• Monoisotopic Mass: 146.02469053
• SMILES: n1c(onc1CC)CCl
• Canonical SMILES: CCc1noc(n1)CCl
• InChI: InChI=1S/C5H7ClN2O/c1-2-4-7-5(3-6)9-8-4/h2-3H2,1H3
• InChIKey: RHMCCYHKNUZCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50737-34-3
• MDL Number: MFCD08059891
• PubChem SID: 164309500
• PubChem CID: 16227916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7397901
• LogD (pH = 7.4): 1.7397901
• Log P: 1.7397901
• Molar Refractivity: 35.1193 cm^3
• Polarizability: 12.837704 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.854

Product Information

• Purity: 95%; 98%