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

• ChemBase ID: 75908
• Molecular Formular: C5H6Br2N2
• Molecular Mass: 253.92254
• Monoisotopic Mass: 251.8897722
• SMILES: n1c(n(C)c(c1C)Br)Br
• Canonical SMILES: Brc1nc(c(n1C)Br)C
• InChI: InChI=1S/C5H6Br2N2/c1-3-4(6)9(2)5(7)8-3/h1-2H3
• InChIKey: AFIOEMVCUQOFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-1,4-dimethyl-1H-imidazole
• IUPAC Traditional name: 2,5-dibromo-1,4-dimethylimidazole
• Synonyms: 2,5-Dibromo-1,4-dimethyl-1H-imidazole

Database IDs

• CAS Number: 850429-58-2
• MDL Number: MFCD06659900
• PubChem SID: 162040826
• PubChem CID: 7204874

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7395847
• LogD (pH = 7.4): 1.7429541
• Log P: 1.7429973
• Molar Refractivity: 43.5306 cm^3
• Polarizability: 16.87797 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon

Product Information

• Purity: 95+%; 98%