[2-(3-bromophenyl)-1H-imidazol-5-yl]methanamine

• ChemBase ID: 803425
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: C(N)c1[nH]c(nc1)c1cc(ccc1)Br
• Canonical SMILES: NCc1cnc([nH]1)c1cccc(c1)Br
• InChI: InChI=1S/C10H10BrN3/c11-8-3-1-2-7(4-8)10-13-6-9(5-12)14-10/h1-4,6H,5,12H2,(H,13,14)
• InChIKey: QWNXSRIKTKPAJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-bromophenyl)-1H-imidazol-5-yl]methanamine
• IUPAC Traditional name: [2-(3-bromophenyl)-3H-imidazol-4-yl]methanamine
• Synonyms: 1-[2-(3-BROMOPHENYL)-1H-IMIDAZOL-5-YL]METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 11.877374
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3064134
• LogD (pH = 7.4): 0.33934292
• Log P: 1.6940682
• Molar Refractivity: 70.0881 cm^3
• Polarizability: 23.48117 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%