3-(3-(tert-Butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid

Base Information

• Chemical Name: 3-(3-(tert-Butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid
• CAS No.: 148693-71-4
• Molecular Formula: C24H28ClNO3S
• Molecular Weight: 446.01
• DSSTox Substance ID: DTXSID30602314
• Wikidata: Q82499311
• Mol file: 148693-71-4.mol

Synonyms:148693-71-4;3-(3-(tert-Butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid;3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-hydroxyindol-2-yl]-2,2-dimethylpropanoic acid;3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-hydroxy-1H-indol-2-yl]-2,2-dimethylpropanoic acid;YVLUPFOULPNCAF-UHFFFAOYSA-N;3-{3-(tert-Butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-hydroxy-1H-indol-2-yl}-2,2-dimethylpropanoic acid;SCHEMBL9044519;DTXSID30602314;DB-338857;3-[1-(4-Chlorobenzyl)-3-(t-butylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropanoic acid;1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-5-hydroxy-alpha,alpha-dimethyl-;3-(3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-HYDROXY-1H-INDOL-2-YL)-2,2-DIMETHYLPROPANOICACID

Chemical Property of 3-(3-(tert-Butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid

Chemical Property:

• Boiling Point: 635.4±55.0 °C(Predicted)
• PKA: 4.70±0.10(Predicted)
• PSA: 87.76000
• Density: 1.21±0.1 g/cm3(Predicted)
• LogP: 6.59250
• Storage Temp.: 2-8°C
• XLogP3: 6.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 445.1478426
• Heavy Atom Count: 30
• Complexity: 600

Purity/Quality:

98%min ^*data from raw suppliers

3-(3-(tert-Butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoicacid 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)O

Technology Process of 3-(3-(tert-Butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid

There total 5 articles about 3-(3-(tert-Butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid 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:

2-methylpropan-2-thiol (75-66-1) + 3-[1-(4-chlorobenzyl)-3-(t-butylthio)-5-methoxyindol-2-yl]-2,2-dimethylpropanoic acid methyl ester (136694-15-0) → 3-[1-(4-Chlorobenzyl)-3-(t-butylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropanoic acid (148693-71-4)

Guidance literature:

With hydrogenchloride; lithium hydride; In N,N,N,N,N,N-hexamethylphosphoric triamide; water; N,N-dimethyl-formamide;

Reference yield:

1-(4-chlorobenzyl)-1-(4-methoxyphenyl)hydrazine (62646-04-2) → 3-[1-(4-Chlorobenzyl)-3-(t-butylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropanoic acid (148693-71-4)

Guidance literature:

Multi-step reaction with 2 steps

1: AcOH / toluene / 96 h / Ambient temperature

2: AlCl₃ / CH₂Cl₂ / 3 h

With aluminium trichloride; acetic acid; In dichloromethane; toluene;

DOI:10.1016/S0960-894X(96)00271-5

Reference yield:

ethyl 5-t-butylthio-2,2-dimethyl-4-oxo-pentanoate (136558-13-9) → 3-[1-(4-Chlorobenzyl)-3-(t-butylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropanoic acid (148693-71-4)

Guidance literature:

Multi-step reaction with 2 steps

1: AcOH / toluene / 96 h / Ambient temperature

2: AlCl₃ / CH₂Cl₂ / 3 h

With aluminium trichloride; acetic acid; In dichloromethane; toluene;

DOI:10.1016/S0960-894X(96)00271-5

upstream raw materials:

2-methylpropan-2-thiol

3-[1-(4-Chlorobenzyl)-5-hydroxyindol-2-yl]-2,2-dimethylpropanoic acid

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

ethyl 5-t-butylthio-2,2-dimethyl-4-oxo-pentanoate

Downstream raw materials:

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

3-[1-(4-chlorobenzyl)-5-(6-chloropyrid-2-ylmethoxy)-3-(1,1-dimethylethylthio)indol-2-yl]-2,2-dimethylpropionic acid

3-[1-(4-chlorobenzyl)-3-(1,1-dimethylethylthio)-5-(thiazol-4-ylmethoxy)indol-2-yl]-2,2-dimethylpropionic acid

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

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