[4-(4-chlorophenyl)-1H-imidazol-2-yl]methanamine dihydrochloride

• ChemBase ID: 275542
• Molecular Formular: C10H12Cl3N3
• Molecular Mass: 280.58138
• Monoisotopic Mass: 279.00968044
• SMILES: n1c(c[nH]c1CN)c1ccc(cc1)Cl.Cl.Cl
• Canonical SMILES: NCc1[nH]cc(n1)c1ccc(cc1)Cl.Cl.Cl
• InChI: InChI=1S/C10H10ClN3.2ClH/c11-8-3-1-7(2-4-8)9-6-13-10(5-12)14-9;;/h1-4,6H,5,12H2,(H,13,14);2*1H
• InChIKey: XGGOLQMCXDRTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-chlorophenyl)-1H-imidazol-2-yl]methanamine dihydrochloride
• IUPAC Traditional name: [4-(4-chlorophenyl)-1H-imidazol-2-yl]methanamine dihydrochloride
• Synonyms: [4-(4-chlorophenyl)-1H-imidazol-2-yl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD18917383
• PubChem SID: 164331452
• PubChem CID: 54593720

CALCULATED PROPERTIES

• Acid pKa: 12.955119
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.79228747
• LogD (pH = 7.4): 0.8949977
• Log P: 1.6908311
• Molar Refractivity: 56.3822 cm^3
• Polarizability: 23.328657 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.755

Product Information

• Purity: 95%