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

• ChemBase ID: 253953
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: n1c(onc1CC)C(Cl)C
• Canonical SMILES: CCc1noc(n1)C(Cl)C
• InChI: InChI=1S/C6H9ClN2O/c1-3-5-8-6(4(2)7)10-9-5/h4H,3H2,1-2H3
• InChIKey: BWOGFLPPYSALHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09403608
• PubChem SID: 164309863
• PubChem CID: 19764151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.264286
• LogD (pH = 7.4): 2.264286
• Log P: 2.264286
• Molar Refractivity: 39.6132 cm^3
• Polarizability: 14.650498 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%