3-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 235706
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n1c(noc1Cc1c(C)cccc1)CCl
• Canonical SMILES: ClCc1noc(n1)Cc1ccccc1C
• InChI: InChI=1S/C11H11ClN2O/c1-8-4-2-3-5-9(8)6-11-13-10(7-12)14-15-11/h2-5H,6-7H2,1H3
• InChIKey: BDGVQIWESRFYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
• Synonyms: 3-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD10690829
• PubChem SID: 164291616
• PubChem CID: 33787162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3967445
• LogD (pH = 7.4): 3.3967445
• Log P: 3.3967445
• Molar Refractivity: 60.2555 cm^3
• Polarizability: 22.24002 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%