1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate

Base Information

• Chemical Name: 1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
• CAS No.: 146368-08-3
• Molecular Formula: C17H23NO5S
• Molecular Weight: 353.439
• Hs Code.: 2933990090
• European Community (EC) Number: 840-353-5
• DSSTox Substance ID: DTXSID60572975
• Wikidata: Q82461522
• Mol file: 146368-08-3.mol

Synonyms:1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate;146368-08-3;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;SCHEMBL721938;DTXSID60572975;AKOS015958602;EN300-7436955;F9995-1133;1-(5-carboxypentyl)-2,3,3-trimethyl-3H-indolium-5-sulfonate (IM OCS);3H-Indolium, 1-(5-carboxypentyl)-2,3,3-trimethyl-5-sulfo-, inner salt

Chemical Property of 1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate

Chemical Property:

• PSA: 105.89000
• LogP: 3.67140
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 353.12969401
• Heavy Atom Count: 24
• Complexity: 604

Purity/Quality:

99% ^*data from raw suppliers

1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)[O-])CCCCCC(=O)O

Technology Process of 1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate

There total 16 articles about 1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate 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: 99.0%

1-(5-cyanopentyl)-2,3,3-trimethylindolium-5-sulfonate → 1-(5-carboxypentyl)-2,3,3-trimethyl-3H-indolium-5-sulfonate (146368-08-3)

Guidance literature:

With hydrogenchloride; acetic acid; at 130 ℃; for 2h; Microwave irradiation;

DOI:10.1021/acs.joc.0c01084

Reference yield: 90.0%

potassium 2,3,3-trimethylindole-5-sulfonate + 6-bromohexanoic acid (4224-70-8) → 1-(5-carboxypentyl)-2,3,3-trimethyl-3H-indolium-5-sulfonate (146368-08-3)

Guidance literature:

In sulfolane; at 130 ℃; for 3h;

Reference yield: 79.0%

6-bromohexanoic acid (4224-70-8) + 2,3,3-trimethylindole-5-sulfonic acid (132557-72-3) → 1-(5-carboxypentyl)-2,3,3-trimethyl-3H-indolium-5-sulfonate (146368-08-3)

Guidance literature:

In nitromethane; for 24h; Reflux;

upstream raw materials:

6-bromohexanoic acid

2,3,3-trimethylindole-5-sulfonic acid

6-iodohexanoic acid

sodium 2,3,3-trimethyl-3H-indole-5-sulfonate

Downstream raw materials:

3H-indolium-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadienyl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt

3H-indolium-1-(5-carboxypentyl)-2-[(1E,3E)-3-(1-ethyl-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene)-1-propenyl]-3,3-dimethyl-5-sulfo-, inner salt

Cy₅

1-(5-carboxypentyl)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-2,3-dihydro-1H-indol-2-yliden]-1,3-pentadienyl-3,3-dimethyl-3H-indolium-5-sulfonate

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