5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acid

Base Information

• Chemical Name: 5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acid
• CAS No.: 606144-04-1
• Molecular Formula: C15H10BrClFN3O2
• Molecular Weight: 398.619
• Hs Code.: 2933990090
• UNII: D67NVR9LE7
• DSSTox Substance ID: DTXSID20582176
• Wikidata: Q72453256
• Mol file: 606144-04-1.mol

Synonyms:606144-04-1;5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acid;5-(4-bromo-2-chlorophenylamino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acid;Selumetinib metabolite M15;D67NVR9LE7;6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;MFCD09953722;6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzo[d]imidazole-5-carboxylic acid;AZ133266637;AZ-133266637;1H-Benzimidazole-6-carboxylic acid, 5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-;5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylic acid;6-(4-Bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzo(d)imidazole-5-carboxylic acid;6-(4-Bromo-2-chlorophenylamino)-7-fluoro-3-methyl-benzimidazole-5-carboxylic acid;C15H10BrClFN3O2;UNII-D67NVR9LE7;SCHEMBL1488195;DTXSID20582176;XAAPQRFIXGDKPZ-UHFFFAOYSA-N;AMY32469;BCP14493;CS-M0259;AKOS016005208;CS-14231;SY325011;A868922;5-(4-Bromo-2-chloroanilino)-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylic acid;5-[(4-Bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1-benzimidazole-6-carboxylic Acid;6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid;6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3h-benzoimidazole-5-carboxylic acid

Chemical Property of 5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acid

Chemical Property:

• Boiling Point: 507.6±60.0 °C(Predicted)
• PKA: 4.18±0.10(Predicted)
• PSA: 67.15000
• Density: 1.75±0.1 g/cm3(Predicted)
• LogP: 4.64310
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 396.96290
• Heavy Atom Count: 23
• Complexity: 460

Purity/Quality:

99% ^*data from raw suppliers

5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)O

Technology Process of 5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acid

There total 15 articles about 5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.7%

methyl 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylate (606144-02-9) → 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylic acid (606144-04-1)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; at 40 ℃; for 2h; Temperature;

Reference yield:

2,3,4-trifluoro-5-nitro-benzoic acid (197520-71-1) → 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylic acid (606144-04-1)

Guidance literature:

Multi-step reaction with 9 steps

1: ammonium hydroxide / water / 6 h / 0 °C

2: methanol / 1 h / 0 °C

3: 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 125 °C

4: ammonium chloride; iron / water; ethanol / 0.5 h / 70 °C

5: ethanol / 8 h / 80 °C

6: N-Bromosuccinimide / N,N-dimethyl-formamide / 4 h / 20 °C

7: N-chloro-succinimide / N,N-dimethyl-formamide / 10 h / 20 °C

8: potassium carbonate / N,N-dimethyl-formamide / 3 h / 70 °C

9: sodium hydroxide / water; tetrahydrofuran / 10 h / 45 °C

With ammonium hydroxide; N-chloro-succinimide; N-Bromosuccinimide; iron; potassium carbonate; ammonium chloride; sodium hydroxide; In tetrahydrofuran; methanol; 5,5-dimethyl-1,3-cyclohexadiene; ethanol; water; N,N-dimethyl-formamide;

Reference yield:

6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carbonitrile (917980-15-5) → 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylic acid (606144-04-1)

Guidance literature:

With potassium hydroxide; ethanol; water; In tetrahydrofuran; at 85 ℃; for 16h;

upstream raw materials:

6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carbonitrile

methyl 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylate

methyl 5-amino-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate

4-bromo-2-chloroiodobenzene

Downstream raw materials:

selumetinib

5-[(4-bromo-2-chlorophenyl)amino]-N-[2-(ethenyloxy)ethoxy]-4-fluoro-1-methyl-1H-benzimidazole-6-carboxamide

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