1H-Indole-3-carboxylic acid, 5-((bis(2-chloroethyl)amino)sulfonyl)-

Base Information

Chemical Name:1H-Indole-3-carboxylic acid, 5-((bis(2-chloroethyl)amino)sulfonyl)-
CAS No.:120729-95-5
Molecular Formula:C₁₃H₁₄Cl₂N₂O₄S
Molecular Weight:365.237
Hs Code.:
DSSTox Substance ID:DTXSID00152992
Wikidata:Q83019794
ChEMBL ID:CHEMBL1349188

Synonyms:120729-95-5;BRN 3567059;1H-Indole-3-carboxylic acid, 5-((bis(2-chloroethyl)amino)sulfonyl)-;5-((Bis(2-chloroethyl)amino)sulfonyl)-1H-indole-3-carboxylic acid;C13H14Cl2N2O4S;5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid;5-[Bis-(2-chloro-ethyl)-sulfamoyl]-1H-indole-3-carboxylic acid;MLS000068568;CHEMBL1349188;DTXSID00152992;HMS2418N17;STK526075;AKOS000506652;NCGC00245470-01;SMR000123001;SR-01000357577;SR-01000357577-1

Suppliers and Price of 1H-Indole-3-carboxylic acid, 5-((bis(2-chloroethyl)amino)sulfonyl)-

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 1H-Indole-3-carboxylic acid, 5-((bis(2-chloroethyl)amino)sulfonyl)-

Chemical Property:

Vapor Pressure:2.2E-16mmHg at 25°C
Melting Point:242-245 °C(Solv: methanol (67-56-1); water (7732-18-5))
Boiling Point:623°Cat760mmHg
PKA:3.56±0.30(Predicted)
Flash Point:330.6°C
PSA：98.85000
Density:1.549g/cm³
LogP:3.41520
XLogP3:1.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:7
Exact Mass:364.0051335
Heavy Atom Count:22
Complexity:491

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC2=C(C=C1S(=O)(=O)N(CCCl)CCCl)C(=CN2)C(=O)O

Technology Process of 1H-Indole-3-carboxylic acid, 5-((bis(2-chloroethyl)amino)sulfonyl)-

There total 3 articles about 1H-Indole-3-carboxylic acid, 5-((bis(2-chloroethyl)amino)sulfonyl)- 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: 46.5%

: 120729-86-4
3-Formyl-1H-indole-5-sulfonic acid bis-(2-chloro-ethyl)-amide

: 120729-95-5
5-[Bis-(2-chloro-ethyl)-sulfamoyl]-1H-indole-3-carboxylic acid

Guidance literature:: With potassium permanganate; In water; acetone; at 30 - 35 ℃; for 2h;
DOI:10.1007/BF00764459

Reference yield:

: 487-89-8,1228547-52-1
Indole-3-carboxaldehyde

: 120729-95-5
5-[Bis-(2-chloro-ethyl)-sulfamoyl]-1H-indole-3-carboxylic acid

Guidance literature:: Multi-step reaction with 3 steps

1: 56 percent / chlorosulfonic acid / 2 h / 70 °C

2: 65.6 percent / H₂O; tetrahydrofuran / 30 - 35 °C

3: 46.5 percent / potassium permanganate / acetone; H₂O / 2 h / 30 - 35 °C

With chlorosulfonic acid; potassium permanganate; In tetrahydrofuran; water; acetone;
DOI:10.1007/BF00764459

Reference yield:

: 120768-89-0
5-chlorosulfonyl-3-formylindole

: 120729-95-5
5-[Bis-(2-chloro-ethyl)-sulfamoyl]-1H-indole-3-carboxylic acid

Guidance literature:: Multi-step reaction with 2 steps

1: 65.6 percent / H₂O; tetrahydrofuran / 30 - 35 °C

2: 46.5 percent / potassium permanganate / acetone; H₂O / 2 h / 30 - 35 °C

With potassium permanganate; In tetrahydrofuran; water; acetone;
DOI:10.1007/BF00764459