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

• ChemBase ID: 249643
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: c1(nc(on1)CCl)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1noc(n1)CCl
• InChI: InChI=1S/C11H11ClN2O3/c1-15-7-3-4-8(9(5-7)16-2)11-13-10(6-12)17-14-11/h3-5H,6H2,1-2H3
• InChIKey: PAIAKDQUXNBITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07312768
• PubChem SID: 164305553
• PubChem CID: 4962558

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5419915
• LogD (pH = 7.4): 2.5419915
• Log P: 2.5419915
• Molar Refractivity: 74.2055 cm^3
• Polarizability: 24.482992 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%