2-(chloromethyl)-1-[(2-chlorophenyl)methyl]-4,5-dimethyl-1H-imidazole

• ChemBase ID: 796035
• Molecular Formular: C13H14Cl2N2
• Molecular Mass: 269.16966
• Monoisotopic Mass: 268.05340382
• SMILES: n1(c(nc(c1C)C)CCl)Cc1c(cccc1)Cl
• Canonical SMILES: ClCc1nc(c(n1Cc1ccccc1Cl)C)C
• InChI: InChI=1S/C13H14Cl2N2/c1-9-10(2)17(13(7-14)16-9)8-11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3
• InChIKey: PXEIJOPYWDQFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-[(2-chlorophenyl)methyl]-4,5-dimethyl-1H-imidazole
• IUPAC Traditional name: 2-(chloromethyl)-1-[(2-chlorophenyl)methyl]-4,5-dimethylimidazole
• Synonyms: 1-(2-chlorobenzyl)-2-(chloromethyl)-4,5-dimethyl-1H-imidazole

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5754442
• LogD (pH = 7.4): 3.362774
• Log P: 3.3983097
• Molar Refractivity: 72.262 cm^3
• Polarizability: 27.561033 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%