5-bromo-2-(propan-2-yl)-1H-imidazole

• ChemBase ID: 60381
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1c([nH]cc1Br)C(C)C
• Canonical SMILES: CC(c1[nH]cc(n1)Br)C
• InChI: InChI=1S/C6H9BrN2/c1-4(2)6-8-3-5(7)9-6/h3-4H,1-2H3,(H,8,9)
• InChIKey: QAXBJSJPKAAQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(propan-2-yl)-1H-imidazole; 4-bromo-2-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 4-bromo-2-isopropyl-3H-imidazole; 4-bromo-2-isopropyl-1H-imidazole
• Synonyms: 5-bromo-2-isopropyl-1H-imidazole; 4-Bromo-2-isopropyl-1H-imidazole

Database IDs

• CAS Number: 1256643-65-8
• MDL Number: MFCD19103367
• PubChem SID: 162026122
• PubChem CID: 51072286

CALCULATED PROPERTIES

• Acid pKa: 12.22304
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0664614
• LogD (pH = 7.4): 1.6663609
• Log P: 1.6904708
• Molar Refractivity: 40.0597 cm^3
• Polarizability: 15.503926 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false