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

Base Information

• Chemical Name: Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate
• CAS No.: 136694-17-2
• Molecular Formula: C25H30ClNO3S
• Molecular Weight: 460.037
• DSSTox Substance ID: DTXSID70566446
• Nikkaji Number: J1.170.483B
• Mol file: 136694-17-2.mol

Synonyms:136694-17-2;Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate;methyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;methyl 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-hydroxy-1H-indol-2-yl]-2,2-dimethylpropanoate;JNYMUUPNIYCCHR-UHFFFAOYSA-N;Methyl 3-{3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-hydroxy-1H-indol-2-yl}-2,2-dimethylpropanoate;SCHEMBL9044180;DTXSID70566446;methyl 3-[1-(4-chlorobenzyl)-3-(t-butylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;methyl 3-[3-tert-butylthio-1-(4-chlorobenzyl)-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;methyl 3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-hydroxy-indol-2-yl]-2,2-dimethylpropanoate;Methyl 3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate;Methyl 3-[N-(p-chlorobenzyl)-5-hydroxy-3-(t-butylthio)indol-2-yl]-2,2-dimethylpropanoate

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

Chemical Property:

• Boiling Point: 603.3±55.0 °C(Predicted)
• PKA: 9.85±0.40(Predicted)
• PSA: 76.76000
• Density: 1.17±0.1 g/cm3(Predicted)
• LogP: 6.68090
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 459.1634927
• Heavy Atom Count: 31
• Complexity: 614

Purity/Quality:

95+% ^*data from raw suppliers

Methyl3-(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: CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)Cl)CC(C)(C)C(=O)OC

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

There total 7 articles about Methyl 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: 78.0%

3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-methoxyindol-2-yl]-2,2-dimethylpropanoic acid (136694-16-1) → methyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropionate (136694-17-2)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; sodium hydride; 2-methylpropan-2-thiol; at 175 ℃; for 5h;

DOI:10.1021/jm00071a008

Reference yield:

ethereal diazomethane + 2-methylpropan-2-thiol (75-66-1) + 3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-methoxyindol-2-yl]-2,2-dimethylpropanoic acid (136694-16-1) → methyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropionate (136694-17-2)

Guidance literature:

With hydrogenchloride; NaH; In N,N,N,N,N,N-hexamethylphosphoric triamide; mineral oil;

Reference yield:

1-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-hydrazine hydrochloride (20955-94-6) → methyl 3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropionate (136694-17-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 68 percent / NaOAc, glacial AcOH / toluene / 72 h / Ambient temperature

2: 1 N LiOH / methanol; tetrahydrofuran / 3 h / 80 °C

3: 78 percent / tert-butylthiol, NaH, HMPA / 5 h / 175 °C

With N,N,N,N,N,N-hexamethylphosphoric triamide; lithium hydroxide; sodium acetate; sodium hydride; 2-methylpropan-2-thiol; acetic acid; In tetrahydrofuran; methanol; toluene;

DOI:10.1021/jm00071a008

upstream raw materials:

3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-methoxyindol-2-yl]-2,2-dimethylpropanoic acid

1-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-hydrazine hydrochloride

3-[1-(4-chlorobenzyl)-3-(t-butylthio)-5-methoxyindol-2-yl]-2,2-dimethylpropanoic acid methyl ester

2-methylpropan-2-thiol

Downstream raw materials:

methyl 3-<3-(tert-butylthio)-1-(4-chlorobenzyl)-4-crotyl-5-hydroxyindol-2-yl>-2,2-dimethylpropanoate

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

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

methyl 3-[1-(4-chlorobenzyl)-3-(t-butylthio)-5-(2-methylthiazol-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

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