2-(chloromethyl)-1-[(4-chlorophenyl)methyl]-1H-imidazole hydrochloride

• ChemBase ID: 82851
• Molecular Formular: C11H11Cl3N2
• Molecular Mass: 277.57744
• Monoisotopic Mass: 275.9987814
• SMILES: n1(c(ncc1)CCl)Cc1ccc(cc1)Cl.Cl
• Canonical SMILES: ClCc1nccn1Cc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C11H10Cl2N2.ClH/c12-7-11-14-5-6-15(11)8-9-1-3-10(13)4-2-9;/h1-6H,7-8H2;1H
• InChIKey: ROWCKKYSVZMGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204103
• PubChem SID: 162069970
• PubChem CID: 2779195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5557785
• LogD (pH = 7.4): 3.0522
• Log P: 3.0673783
• Molar Refractivity: 62.5208 cm^3
• Polarizability: 24.03545 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true