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

• ChemBase ID: 277072
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: n1c(noc1CCl)C(OCC)C
• Canonical SMILES: CCOC(c1noc(n1)CCl)C
• InChI: InChI=1S/C7H11ClN2O2/c1-3-11-5(2)7-9-6(4-8)12-10-7/h5H,3-4H2,1-2H3
• InChIKey: SHHBEZGZBKEVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686311
• PubChem SID: 164332982
• PubChem CID: 54594478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7355303
• LogD (pH = 7.4): 1.7355303
• Log P: 1.7355303
• Molar Refractivity: 46.1883 cm^3
• Polarizability: 17.295292 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.552

Product Information

• Purity: 95%