[4-[Bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone

Base Information

• Chemical Name: [4-[Bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
• CAS No.: 1360705-96-9
• Molecular Formula: C22H20Cl2N4O4
• Molecular Weight: 475.331
• Mol file: 1360705-96-9.mol

Synonyms:[4-[Bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone;CID 49766530;ML 210

Chemical Property of [4-[Bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone

Chemical Property:

• Boiling Point: 644.7±55.0 °C(Predicted)
• PKA: 4.69±0.10(Predicted)
• PSA: 95.40000
• Density: 1.415±0.06 g/cm3(Predicted)
• LogP: 5.14440
• Storage Temp.: 2-8°C
• Solubility.: Soluble in DMSO (up to 30 mg/ml)

Purity/Quality:

98%,99%, ^*data from raw suppliers

ML210-CID49766530 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Description: ML210 (CAS 1360705-96-9) is selectively synthetic lethal to HRAS expressing cells compared to isogenic non-HRAS cells (IC50?= 7.1 nM for BJeLR (expressing HRASg12v) cells vs IC50?= 272 nM for BJeH-LT (non-HRAS expressing) cells.1?ML210 is able to inhibit glutathione peroxidase 4 (GPX4), an important selenoenzyme that protects cells from ferroptosis caused by iron catalyzed formation of free radicals from lipid peroxides.2,3?Treatment of several treatment-resistant cancer cell lines exhibiting a high mesenchymal state with ML210 resulted in selective induction of ferroptosis.3
• Uses: ML 210 has been used as a glutathione peroxidase 4 (GPX4) inhibitor to induce ferroptosis in cancer cells. It has also been used as a GPX4 inhibitor to examine whether pharmacological inhibition of GPX4 altered prominin2 expression and impacted ferroptosis in adherent MCF10A and Hs578t cells.

Technology Process of [4-[Bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone

There total 6 articles about [4-[Bis(4-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone 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: 74.0%

5-methyl-4-nitroisoxazole-3-carbonyl chloride + 1-(4,4'-dichloro-benzhydryl)-piperazine (27469-61-0) → (4-(bis(4-chlorophenyl)methyl)piperazin-1-yl)(5-methyl-4-nitroisoxazol-3-yl)methanone (1360705-96-9)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1016/j.bmcl.2011.09.047

Reference yield:

5-methyl-4-nitro-1,2-oxazole-3-carboxylic acid (960225-75-6) → (4-(bis(4-chlorophenyl)methyl)piperazin-1-yl)(5-methyl-4-nitroisoxazol-3-yl)methanone (1360705-96-9)

Guidance literature:

Multi-step reaction with 2 steps

1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 20 °C / Inert atmosphere

2: triethylamine / dichloromethane / 2 h / 20 °C

With oxalyl dichloride; triethylamine; N,N-dimethyl-formamide; In dichloromethane;

DOI:10.1016/j.bmcl.2011.09.047

Reference yield:

5-methylisoxazole 3-carboxylic acid (3405-77-4) → (4-(bis(4-chlorophenyl)methyl)piperazin-1-yl)(5-methyl-4-nitroisoxazol-3-yl)methanone (1360705-96-9)

Guidance literature:

Multi-step reaction with 3 steps

1: sulfuric acid; potassium nitrate / 4 h / 50 °C

2: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 20 °C / Inert atmosphere

3: triethylamine / dichloromethane / 2 h / 20 °C

With oxalyl dichloride; sulfuric acid; potassium nitrate; triethylamine; N,N-dimethyl-formamide; In dichloromethane;

DOI:10.1016/j.bmcl.2011.09.047

upstream raw materials:

5-methyl-4-nitro-1,2-oxazole-3-carboxylic acid

1-(4,4'-dichloro-benzhydryl)-piperazine

5-methylisoxazole 3-carboxylic acid

4,4'-dichlorobenzophenone

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