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

• ChemBase ID: 270353
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: n1c(onc1CCOC)CCl
• Canonical SMILES: COCCc1noc(n1)CCl
• InChI: InChI=1S/C6H9ClN2O2/c1-10-3-2-5-8-6(4-7)11-9-5/h2-4H2,1H3
• InChIKey: DGRUCCSICIDDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1082766-40-2
• MDL Number: MFCD11505322
• PubChem SID: 164326263
• PubChem CID: 29893201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0520308
• LogD (pH = 7.4): 1.0520308
• Log P: 1.0520308
• Molar Refractivity: 41.6452 cm^3
• Polarizability: 15.415422 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.267

Product Information

• Purity: 95%