1-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 240780
• Molecular Formular: C12H16Cl3N3
• Molecular Mass: 308.63454
• Monoisotopic Mass: 307.04098057
• SMILES: n1c([nH]c(c1c1ccc(cc1)Cl)C)C(N)C.Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc([nH]c1C)C(N)C.Cl.Cl
• InChI: InChI=1S/C12H14ClN3.2ClH/c1-7(14)12-15-8(2)11(16-12)9-3-5-10(13)6-4-9;;/h3-7H,14H2,1-2H3,(H,15,16);2*1H
• InChIKey: VKXXMBCZRGSHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]ethanamine dihydrochloride
• Synonyms: 1-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22392216
• PubChem SID: 164296690
• PubChem CID: 71756629

CALCULATED PROPERTIES

• Acid pKa: 13.2134075
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.21083821
• LogD (pH = 7.4): 1.4211195
• Log P: 2.4591565
• Molar Refractivity: 66.0258 cm^3
• Polarizability: 26.93831 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.033

Product Information

• Purity: 95%