2-(chloromethyl)-5-(3-methyl-1-benzofuran-2-yl)-1,3,4-oxadiazole

• ChemBase ID: 254450
• Molecular Formular: C12H9ClN2O2
• Molecular Mass: 248.66506
• Monoisotopic Mass: 248.03525522
• SMILES: c1(c2nnc(o2)CCl)oc2c(c1C)cccc2
• Canonical SMILES: ClCc1nnc(o1)c1oc2c(c1C)cccc2
• InChI: InChI=1S/C12H9ClN2O2/c1-7-8-4-2-3-5-9(8)16-11(7)12-15-14-10(6-13)17-12/h2-5H,6H2,1H3
• InChIKey: HWZKGZKPMHOXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444796
• PubChem SID: 164310360
• PubChem CID: 16228233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2324102
• LogD (pH = 7.4): 2.2324102
• Log P: 2.2324102
• Molar Refractivity: 75.0389 cm^3
• Polarizability: 25.539783 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.073

Product Information

• Purity: 95%