Ethyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate

Base Information

• Chemical Name: Ethyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate
• CAS No.: 154325-77-6
• Molecular Formula: C26H32ClNO3S
• Molecular Weight: 474.064
• DSSTox Substance ID: DTXSID001110452
• Mol file: 154325-77-6.mol

Synonyms:154325-77-6;Ethyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate;ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;AVBTZHWSUJBQKD-UHFFFAOYSA-N;SCHEMBL167199;DTXSID001110452;CS-M1699;AKOS037647723;AS-74573;ethyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropionate;Ethyl 3-{1-(4-chlorobenzyl)-5-hydroxy-3-[(2-methyl-2-propanyl)sulfanyl]-1H-indol-2-yl}-2,2-dimethylpropanoate;D72246;ethyl 3-(1-(4-chlorobenzyl)-3-(t-butylthio)-5-hydroxyindol-2-yl)-2,2-dimethylpropionate;ethyl 3-(1-(4-chlorobenzyl)-3-(t-butylthio)-5-hydroxyindol-2-yl)-2,2dimethylpropionate;1-[(4-Chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-5-hydroxy-alpha,alpha-dimethyl-1H-indole-2-propanoicacid ethylester;3-[1-(4-Chloro-benzyl)-3-tert-butylsulfanyl-5-hydroxy-1H-indol-2-yl]-2,2-dimethyl-propionic acid ethyl ester;Ethyl 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-5-hydroxy-I+/-,I+/--dimethyl-1H-indole-2-propanoate;ethyl 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-hydroxy-1H-indol-2-yl]-2,2-dimethylpropanoate

Chemical Property of Ethyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate

Chemical Property:

• PSA: 76.76000
• Density: 1.16
• LogP: 7.07100
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 473.1791428
• Heavy Atom Count: 32
• Complexity: 629

Purity/Quality:

99% ^*data from raw suppliers

Ethyl3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-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: CCOC(=O)C(C)(C)CC1=C(C2=C(N1CC3=CC=C(C=C3)Cl)C=CC(=C2)O)SC(C)(C)C

Technology Process of Ethyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate

There total 7 articles about Ethyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-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: 70.0%

ethyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-methoxyindol-2-yl]-2,2-dimethylpropionate (154325-76-5) → ethyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropionate (154325-77-6)

Guidance literature:

With aluminium trichloride; 2-methylpropan-2-thiol; In dichloromethane; a) 0 deg C, 10 min, b) RT, 3 h;

DOI:10.1016/S0968-0896(96)00265-9

Reference yield:

2-methylpropan-2-thiol (75-66-1) + ethyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-methoxyindol-2-yl]-2,2-dimethylpropionate (154325-76-5) → ethyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropionate (154325-77-6)

Guidance literature:

2-methylpropan-2-thiol; ethyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-methoxyindol-2-yl]-2,2-dimethylpropionate; With aluminum (III) chloride; In dichloromethane; at 0 - 20 ℃; for 3h;

With hydrogenchloride; In dichloromethane; water;

Reference yield:

4-methoxyphenylhydrazine hydrochloride (19501-58-7) → ethyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropionate (154325-77-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 76 percent / diisopropylamine, tetrabutylammonium bromide / CH₂Cl₂ / 48 h / Ambient temperature

2: 50 percent / acetic acid / toluene / 96 h / Ambient temperature

3: 70 percent / AlCl₃, t-BuSH / CH₂Cl₂ / a) 0 deg C, 10 min, b) RT, 3 h

With aluminium trichloride; tetrabutylammomium bromide; 2-methylpropan-2-thiol; acetic acid; diisopropylamine; In dichloromethane; toluene;

DOI:10.1016/S0968-0896(96)00265-9

upstream raw materials:

ethyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-methoxyindol-2-yl]-2,2-dimethylpropionate

4-methoxyphenylhydrazine hydrochloride

1-(4-chlorobenzyl)-1-(4-methoxyphenyl)hydrazine

1-Chloro-4-(chloromethyl)benzene

Downstream raw materials:

3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid ethyl ester

ethyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-(pyrid-3-ylmethoxy)indol-2-yl]-2,2-dimethylpropionate

C₂₈H₃₅ClN₂O₄S

C₃₁H₃₉ClN₂O₄S

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