structure of methyl 5-(4-bromophenylamino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate

methyl 5-(4-bromophenylamino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate

CAS No.: 1000340-06-6
M. Wt: 378.19600
M. Fa: C16H13BrFN3O2
InChI Key: HWZAWZJMHDKCMV-UHFFFAOYSA-N
Appearance: Yellow Solid

Names and Identifiers of 1000340-06-6

CAS Number

1000340-06-6

IUPAC Name

methyl 6-(4-bromoanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate

InChI

InChI=1S/C16H13BrFN3O2/c1-21-8-19-15-12(21)7-11(16(22)23-2)14(13(15)18)20-10-5-3-9(17)4-6-10/h3-8,20H,1-2H3

InChIKey

HWZAWZJMHDKCMV-UHFFFAOYSA-N

Canonical SMILES

CN1C=NC2=C1C=C(C(=C2F)NC3=CC=C(C=C3)Br)C(=O)OC

Physical and chemical properties of 1000340-06-6

Exact Mass

377.01800

LogP

4.07810

Molecular Formula

C16H13BrFN3O2

Molecular Weight

378.19600

PSA

56.15000

Applications of 1000340-06-6

Methyl 5-(4-bromophenylamino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate has several notable applications:

  • Pharmaceutical Development: Its unique structure makes it a candidate for developing new therapeutic agents, particularly in oncology and infectious diseases.
  • Biochemical Research: The compound is used in studies investigating enzyme interactions and cellular pathways.
  • Material Science: Due to its interesting electronic properties, it may find applications in organic electronics or as a dye.

Interaction Studies of 1000340-06-6

Interaction studies are essential for understanding how methyl 5-(4-bromophenylamino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate interacts with biological targets:

  • Protein Binding Studies: These studies assess how well the compound binds to specific proteins or enzymes, which is critical for predicting its efficacy as a drug.
  • Cellular Uptake Studies: Investigating how efficiently the compound enters cells can provide insight into its potential therapeutic effectiveness.

Such studies help elucidate the mechanism of action and guide further modifications to enhance activity.

Biological Activity of 1000340-06-6

Research indicates that methyl 5-(4-bromophenylamino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate exhibits significant biological activity. Compounds within this class have been investigated for their potential as:

  • Anticancer Agents: Preliminary studies suggest that this compound may inhibit tumor growth by interfering with specific signaling pathways.
  • Antimicrobial Activity: Some derivatives have shown effectiveness against various bacterial strains, indicating potential use in treating infections.
  • Enzyme Inhibition: The compound may act as an inhibitor for certain enzymes, which is valuable in drug design targeting specific diseases.

Physical sample testing spectrum (NMR) of 1000340-06-6

Physical sample testing spectrum (NMR) of 1000340-06-6