4-(1H-imidazol-2-yl)aniline dihydrochloride

• ChemBase ID: 71954
• Molecular Formular: C9H11Cl2N3
• Molecular Mass: 232.10974
• Monoisotopic Mass: 231.03300273
• SMILES: c1c(ccc(c1)c1[nH]ccn1)N.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)c1ncc[nH]1.Cl.Cl
• InChI: InChI=1S/C9H9N3.2ClH/c10-8-3-1-7(2-4-8)9-11-5-6-12-9;;/h1-6H,10H2,(H,11,12);2*1H
• InChIKey: CBRSTVXMDJKRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)aniline dihydrochloride
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)aniline dihydrochloride
• Synonyms: [4-(1H-Imidazol-2-yl)phenyl]amine dihydrochloride; 4-(1H-imidazol-2-yl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD16040008
• PubChem SID: 162037247
• PubChem CID: 47002669

CALCULATED PROPERTIES

• Acid pKa: 12.81991
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.29440886
• LogD (pH = 7.4): 1.0090655
• Log P: 1.0506201
• Molar Refractivity: 58.8148 cm^3
• Polarizability: 18.558798 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294°C
• Hydrophobicity(logP): 1.022

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%