1-[4-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 240483
• Molecular Formular: C11H13Cl4N3
• Molecular Mass: 329.05302
• Monoisotopic Mass: 326.98635815
• SMILES: n1c([nH]cc1c1cc(c(cc1)Cl)Cl)C(N)C.Cl.Cl
• Canonical SMILES: CC(c1[nH]cc(n1)c1ccc(c(c1)Cl)Cl)N.Cl.Cl
• InChI: InChI=1S/C11H11Cl2N3.2ClH/c1-6(14)11-15-5-10(16-11)7-2-3-8(12)9(13)4-7;;/h2-6H,14H2,1H3,(H,15,16);2*1H
• InChIKey: JOSHWVLNXXDDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-[4-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethanamine dihydrochloride
• Synonyms: 1-[4-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22392154
• PubChem SID: 164296393
• PubChem CID: 71756565

CALCULATED PROPERTIES

• Acid pKa: 12.831572
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.22062415
• LogD (pH = 7.4): 1.8574439
• Log P: 2.86364
• Molar Refractivity: 65.6809 cm^3
• Polarizability: 27.057121 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.664

Product Information

• Purity: 95%