1-[2-chloro-4-(4-chlorophenyl)butyl]-1H-imidazole

• ChemBase ID: 798348
• Molecular Formular: C13H14Cl2N2
• Molecular Mass: 269.16966
• Monoisotopic Mass: 268.05340382
• SMILES: n1(cncc1)CC(CCc1ccc(cc1)Cl)Cl
• Canonical SMILES: ClC(Cn1cncc1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C13H14Cl2N2/c14-12-4-1-11(2-5-12)3-6-13(15)9-17-8-7-16-10-17/h1-2,4-5,7-8,10,13H,3,6,9H2
• InChIKey: PJMMKIMXEKRAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-4-(4-chlorophenyl)butyl]-1H-imidazole
• IUPAC Traditional name: 1-[2-chloro-4-(4-chlorophenyl)butyl]imidazole
• Synonyms: 1-(2-chloro-4-(4-chlorophenyl)butyl)-1h-imidazole

Database IDs

• CAS Number: 67085-12-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.332896
• LogD (pH = 7.4): 3.797253
• Log P: 3.8644564
• Molar Refractivity: 71.6964 cm^3
• Polarizability: 27.632635 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%