3-(1H-imidazol-2-yl)aniline dihydrochloride

• ChemBase ID: 266316
• Molecular Formular: C9H11Cl2N3
• Molecular Mass: 232.10974
• Monoisotopic Mass: 231.03300273
• SMILES: c1(ncc[nH]1)c1cc(N)ccc1.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)c1ncc[nH]1.Cl.Cl
• InChI: InChI=1S/C9H9N3.2ClH/c10-8-3-1-2-7(6-8)9-11-4-5-12-9;;/h1-6H,10H2,(H,11,12);2*1H
• InChIKey: XENSRULSKQVWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)aniline dihydrochloride
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)aniline dihydrochloride
• Synonyms: 3-(1H-imidazol-2-yl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD17167110
• PubChem SID: 164322226
• PubChem CID: 50988401

CALCULATED PROPERTIES

• Acid pKa: 12.656023
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.37306574
• LogD (pH = 7.4): 1.021125
• Log P: 1.0506201
• Molar Refractivity: 58.8148 cm^3
• Polarizability: 18.563385 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.022

Product Information

• Purity: 95%