Ethaselen

Base Information

• Chemical Name: Ethaselen
• CAS No.: 217798-39-5
• Deprecated CAS: 849769-05-7
• Molecular Weight: 422.2
• UNII: 4Q2EZS1IWG
• Nikkaji Number: J1.951.308D
• NCI Thesaurus Code: C116713
• Metabolomics Workbench ID: 155254
• ChEMBL ID: CHEMBL2035460
• Mol file: 217798-39-5.mol

Synonyms:(1,2-bis(1,2-benzisoselenazolone-3(2H)-ketone))ethane;BBSKE cpd;ethaselen

Chemical Property of Ethaselen

Chemical Property:

• Boiling Point: 580.5±60.0 °C(Predicted)
• PKA: -1.86±0.20(Predicted)
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 423.92292
• Heavy Atom Count: 22
• Complexity: 431

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)N([Se]2)CCN3C(=O)C4=CC=CC=C4[Se]3
• Recent ClinicalTrials: Ethaselen for the Treatment of Thioredoxin Reductase High Expression Advanced Non-small Cell Lung Cancers

Technology Process of Ethaselen

There total 4 articles about Ethaselen 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: 94.0%

2-(chloroseleno)benzoyl chloride (1441-85-6) + ethylenediamine (107-15-3,85404-18-8) → 2,2'-(1,2-ethanediyl)bis(1,2-benzoselenazol-3[2H]-one) (217798-39-5)

Guidance literature:

With triethylamine; In acetonitrile; at 20 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.ejmech.2018.07.063

Reference yield: 49.0%

2-(chloroseleno)benzoyl chloride (1441-85-6) + ethylenediamine (107-15-3,85404-18-8) → 2-(2-aminoethyl)benzioselenazol-3(2H)-one + 2,2'-(1,2-ethanediyl)bis(1,2-benzoselenazol-3[2H]-one) (217798-39-5)

Guidance literature:

In dichloromethane; for 2h;

Reference yield:

2,2'-diselanediyl-di-benzoic acid (6512-83-0) → 2,2'-(1,2-ethanediyl)bis(1,2-benzoselenazol-3[2H]-one) (217798-39-5)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / N,N-dimethyl-formamide / 3 h / 85 °C

2: triethylamine / acetonitrile / 20 °C

With thionyl chloride; triethylamine; In N,N-dimethyl-formamide; acetonitrile;

DOI:10.1016/j.bmc.2012.04.033

upstream raw materials:

2-(chloroseleno)benzoyl chloride

ethylenediamine

2,2'-diselanediyl-di-benzoic acid

anthranilic acid