Ethyl (4-benzothiazol-2-ylbenzyl)(2-oxopyrrolidino)phosphinate

Base Information

• Chemical Name: Ethyl (4-benzothiazol-2-ylbenzyl)(2-oxopyrrolidino)phosphinate
• CAS No.: 104608-36-8
• Molecular Formula: C20H21 N2 O3 P S
• Molecular Weight: 0
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50875220
• Nikkaji Number: J336.681B
• ChEMBL ID: CHEMBL73111
• Mol file: 104608-36-8.mol

Synonyms:ethyl (4-benzothiazol-2-ylbenzyl)(2-oxopyrrolidino)phosphinate

Chemical Property of Ethyl (4-benzothiazol-2-ylbenzyl)(2-oxopyrrolidino)phosphinate

Chemical Property:

• Vapor Pressure: 1.51E-12mmHg at 25°C
• Boiling Point: 559.4°Cat760mmHg
• Flash Point: 292.1°C
• PSA: 97.55000
• Density: 1.34g/cm³
• LogP: 5.25320
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 400.10105071
• Heavy Atom Count: 27
• Complexity: 582

Purity/Quality:

ETHYL (4-BENZOTHIAZOL-2-YLBENZYL)(2-OXOPYRROLIDINO)PHOSPHINATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOP(=O)(CC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2)N4CCCC4=O

Technology Process of Ethyl (4-benzothiazol-2-ylbenzyl)(2-oxopyrrolidino)phosphinate

There total 2 articles about Ethyl (4-benzothiazol-2-ylbenzyl)(2-oxopyrrolidino)phosphinate 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:

fostedil (75889-62-2) → ethyl (4-benzothiazol-2-ylbenzyl)(2-oxopyrrolidino)phosphinate (104608-36-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / SOCl₂, DMF / 3 h / Heating

With thionyl chloride; N,N-dimethyl-formamide;

DOI:10.1021/jm00170a024

Reference yield:

2-pyrrolidinon (616-45-5) + ethyl (4-benzothiazol-2-ylbenzyl)phosphonochloridate hydrochloride (104608-47-1) → ethyl (4-benzothiazol-2-ylbenzyl)(2-oxopyrrolidino)phosphinate (104608-36-8)

Guidance literature:

Yield given. Multistep reaction;

DOI:10.1021/jm00170a024

Reference yield: 34.0%

ethyl (4-benzothiazol-2-ylbenzyl)(2-oxopyrrolidino)phosphinate (104608-36-8) → ethyl (4-benzothiazol-2-ylbenzyl)(2-thioxopyrrolidino)phosphinate (127881-49-6)

Guidance literature:

With Lawessons reagent; In toluene; for 4h; Heating;

DOI:10.1021/jm00170a024

upstream raw materials:

2-pyrrolidinon

ethyl (4-benzothiazol-2-ylbenzyl)phosphonochloridate hydrochloride

fostedil

Downstream raw materials:

ethyl (4-benzothiazol-2-ylbenzyl)(2-thioxopyrrolidino)phosphinate

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