4-bromo-2-propyl-1H-imidazole

• ChemBase ID: 60401
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1c(c[nH]c1CCC)Br
• Canonical SMILES: CCCc1nc(c[nH]1)Br
• InChI: InChI=1S/C6H9BrN2/c1-2-3-6-8-4-5(7)9-6/h4H,2-3H2,1H3,(H,8,9)
• InChIKey: QXVQJTAEJKKNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-propyl-1H-imidazole; 5-bromo-2-propyl-1H-imidazole
• IUPAC Traditional name: 4-bromo-2-propyl-1H-imidazole; 4-bromo-2-propyl-3H-imidazole
• Synonyms: 4-Bromo-2-propyl-1H-imidazole; 5-bromo-2-propyl-1H-imidazole

Database IDs

• MDL Number: MFCD19103374
• PubChem SID: 162026142
• PubChem CID: 52644179

CALCULATED PROPERTIES

• Acid pKa: 12.325843
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9156477
• LogD (pH = 7.4): 1.562018
• Log P: 1.5920532
• Molar Refractivity: 40.0862 cm^3
• Polarizability: 15.504236 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false