4,5-dibromo-2-(propan-2-yl)-1H-imidazole

• ChemBase ID: 60382
• Molecular Formular: C6H8Br2N2
• Molecular Mass: 267.94912
• Monoisotopic Mass: 265.90542227
• SMILES: n1c([nH]c(c1Br)Br)C(C)C
• Canonical SMILES: Brc1[nH]c(nc1Br)C(C)C
• InChI: InChI=1S/C6H8Br2N2/c1-3(2)6-9-4(7)5(8)10-6/h3H,1-2H3,(H,9,10)
• InChIKey: FRIKRFHXGZYYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-2-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 4,5-dibromo-2-isopropyl-1H-imidazole
• Synonyms: 4,5-Dibromo-2-isopropyl-1H-imidazole

Database IDs

• MDL Number: MFCD03844701
• PubChem SID: 162026123
• PubChem CID: 24720915

CALCULATED PROPERTIES

• Acid pKa: 9.972824
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6468356
• LogD (pH = 7.4): 2.6634977
• Log P: 2.6647453
• Molar Refractivity: 48.5247 cm^3
• Polarizability: 18.674158 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