4,5-dibromo-2-methyl-1H-imidazole

• ChemBase ID: 74756
• Molecular Formular: C4H4Br2N2
• Molecular Mass: 239.89596
• Monoisotopic Mass: 237.87412214
• SMILES: [nH]1c(c(nc1C)Br)Br
• Canonical SMILES: Cc1[nH]c(c(n1)Br)Br
• InChI: InChI=1S/C4H4Br2N2/c1-2-7-3(5)4(6)8-2/h1H3,(H,7,8)
• InChIKey: DBFMQNPRKMLHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-2-methyl-1H-imidazole
• IUPAC Traditional name: 4,5-dibromo-2-methyl-1H-imidazole
• Synonyms: 4,5-Dibromo-2-methylimidazole; 4,5-dibromo-2-methyl-1H-imidazole

Database IDs

• CAS Number: 4002-81-7
• MDL Number: MFCD00649915
• PubChem SID: 162039674
• PubChem CID: 2773364

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.4202553
• Log P: 1.4212233
• Molar Refractivity: 39.3233 cm^3
• Polarizability: 15.15835 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.231862
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3900652

PROPERTIES

Product Information

• Purity: 98%