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

• ChemBase ID: 231799
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: c1(nnc(o1)CCl)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(o1)CCl
• InChI: InChI=1S/C12H13ClN2O4/c1-16-8-4-7(5-9(17-2)11(8)18-3)12-15-14-10(6-13)19-12/h4-5H,6H2,1-3H3
• InChIKey: MCQVCVYAUIGFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
• Synonyms: 2-Chloromethyl-5-(3,4,5-trimethoxy-phenyl)-[1,3,4]oxadiazole

Database IDs

• CAS Number: 50677-29-7
• MDL Number: MFCD03988536
• PubChem SID: 164287709
• PubChem CID: 1511192

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1668506
• LogD (pH = 7.4): 1.1668506
• Log P: 1.1668506
• Molar Refractivity: 80.6687 cm^3
• Polarizability: 27.036705 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.598

Product Information

• Purity: 95%