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

• ChemBase ID: 286061
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: n1c(noc1CCl)C(OC)C
• Canonical SMILES: COC(c1noc(n1)CCl)C
• InChI: InChI=1S/C6H9ClN2O2/c1-4(10-2)6-8-5(3-7)11-9-6/h4H,3H2,1-2H3
• InChIKey: KVJMSHYJABANSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602698
• PubChem SID: 180671592
• PubChem CID: 66490777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3857462
• LogD (pH = 7.4): 1.3857462
• Log P: 1.3857462
• Molar Refractivity: 41.4397 cm^3
• Polarizability: 15.484567 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.163

Product Information

• Purity: 95%