Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate

Base Information

• Chemical Name: Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate
• CAS No.: 136694-18-3
• Molecular Formula: C35H37ClN2O3S
• Molecular Weight: 601.209
• DSSTox Substance ID: DTXSID50570263
• Nikkaji Number: J1.170.462J
• Wikidata: Q82457647
• Mol file: 136694-18-3.mol

Synonyms:136694-18-3;Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate;methyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate;1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-alpha,alpha-dimethyl-5-(2-quinolinylmethoxy)-, methyl ester;VFRXMMIRFNYCEH-UHFFFAOYSA-N;SCHEMBL9185735;DTXSID50570263;methyl 3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-(quinolin-2-yl methoxy) indol-2-yl]-2,2-dimethylpropanoate;Methyl 3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate;Methyl 3-{3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-[(quinolin-2-yl)methoxy]-1H-indol-2-yl}-2,2-dimethylpropanoate;Methyl3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate

Chemical Property of Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate

Chemical Property:

• Boiling Point: 723.8±60.0 °C(Predicted)
• PKA: 3.81±0.48(Predicted)
• PSA: 78.65000
• Density: 1.18±0.1 g/cm3(Predicted)
• LogP: 9.10250
• XLogP3: 8.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 600.2213419
• Heavy Atom Count: 42
• Complexity: 888

Purity/Quality:

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

Methyl3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=O)OC
• Uses: This product is Informer compound X18 of the Aryl halide chemistry informer library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S.. Inc., Kennilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyse a reaction′s successes and shortcomings among different methods and various research teams. It may also be used to facilitate deeper method development for performance or utility.

Technology Process of Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate

There total 4 articles about Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate 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:

Cs2 CO3 + 2-(chloromethyl)quinoline monohydrochloride (3747-74-8) + potassium carbonate (584-08-7) + methyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropionate (136694-17-2) → methyl 3-[3-(1,1-dimethylethylthio)-5-(quinolin-2-ylmethoxy)-1-(4-chlorophenylmethyl)indol-2-yl]-2,2-dimethylpropionate (136694-18-3)

Guidance literature:

With Ki; In ethyl acetate; N,N-dimethyl-formamide;

Reference yield:

methyl 2,2-dimethyl-4-keto-5-(1,1-dimethylethylthio)pentenoate + 1-(4-chlorophenylmethyl)-1-(4-(quinolin-2-ylmethoxy)phenyl)hydrazine (133166-04-8) → methyl 3-[3-(1,1-dimethylethylthio)-5-(quinolin-2-ylmethoxy)-1-(4-chlorophenylmethyl)indol-2-yl]-2,2-dimethylpropionate (136694-18-3)

Guidance literature:

With sodium acetate; sodium hydrogencarbonate; acetic acid; In toluene;

Reference yield:

methyl 3-[N-(p-chlorobenzyl)-5-hydroxy-3-(t-butylthio)indol-2-yl]-2,2-dimethylpronanoate + Cs2 CO3 + 2-(chloromethyl)quinoline monohydrochloride (3747-74-8) + potassium carbonate (584-08-7) + methyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropionate (136694-17-2) → methyl 3-[3-(1,1-dimethylethylthio)-5-(quinolin-2-ylmethoxy)-1-(4-chlorophenylmethyl)indol-2-yl]-2,2-dimethylpropionate (136694-18-3)

Guidance literature:

With Ki; In ethyl acetate; N,N-dimethyl-formamide;

upstream raw materials:

quinolin-2-ylmethylbromide

methyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropionate

2-(chloromethyl)quinoline monohydrochloride

potassium carbonate

Downstream raw materials:

quiflapon

(+/-) methyl 3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-[1-(quinolin-2-yl)ethoxy]indol-2-yl]-2,2-dimethylpropanoate

methyl 3-[N-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

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