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

• ChemBase ID: 279787
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: n1c(onc1CCl)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1onc(n1)CCl
• InChI: InChI=1S/C12H13ClN2O4/c1-16-8-4-7(5-9(17-2)11(8)18-3)12-14-10(6-13)15-19-12/h4-5H,6H2,1-3H3
• InChIKey: ZEBQWEKMFQOJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444902
• PubChem SID: 164335697
• PubChem CID: 302156

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3459074
• LogD (pH = 7.4): 2.3459074
• Log P: 2.3459074
• Molar Refractivity: 80.5429 cm^3
• Polarizability: 27.036472 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.578

Product Information

• Purity: 95%