1,4,8-Tris(4-methylbenzene-1-sulfonyl)-1,4,8-triazacycloundecane

Base Information

• Chemical Name: 1,4,8-Tris(4-methylbenzene-1-sulfonyl)-1,4,8-triazacycloundecane
• CAS No.: 35980-66-6
• Molecular Formula: C29H37N3O6S3
• Molecular Weight: 619.81600
• DSSTox Substance ID: DTXSID30556146
• Wikidata: Q82437627
• Mol file: 35980-66-6.mol

Synonyms:35980-66-6;DTXSID30556146;1,4,8-Tris(4-methylbenzene-1-sulfonyl)-1,4,8-triazacycloundecane;AKOS016035006

Chemical Property of 1,4,8-Tris(4-methylbenzene-1-sulfonyl)-1,4,8-triazacycloundecane

Chemical Property:

• Melting Point: 211 °C(Solv: ethanol (64-17-5))
• Boiling Point: 766.0±70.0 °C(Predicted)
• PSA: 137.28000
• Density: 1.294±0.06 g/cm3(Predicted)
• LogP: 6.83420
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 619.18444943
• Heavy Atom Count: 41
• Complexity: 1070

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

Technology Process of 1,4,8-Tris(4-methylbenzene-1-sulfonyl)-1,4,8-triazacycloundecane

There total 6 articles about 1,4,8-Tris(4-methylbenzene-1-sulfonyl)-1,4,8-triazacycloundecane 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: 80.0%

1,5,9-Tritosyl-1,5,9-triazanonane (35980-64-4) + 1,2-bis-tosyloxyethane (6315-52-2) → N,N',N''-tritosyl-1,4,8-triazacycloundecane (35980-66-6)

Guidance literature:

With sodium hydroxide; tetra-(n-butyl)ammonium iodide; In water; toluene; Heating; 8-10 h;

DOI:10.1007/BF00472559

Reference yield: 50.0%

1,5,9-Tritosyl-1,5,9-triazanonane (35980-64-4) + ethylene dibromide (106-93-4) → N,N',N''-tritosyl-1,4,8-triazacycloundecane (35980-66-6)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 30 ℃; for 72h;

DOI:10.1021/jo00273a046

Reference yield: 50.0%

tris(p-tolylsulfonyl)-N-(2-aminoethyl)-1,3-propanediamine (35980-63-3) + 1,3-dibromo-propane (109-64-8) → N,N',N''-tritosyl-1,4,8-triazacycloundecane (35980-66-6)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 30 ℃; for 24h;

DOI:10.1021/jo00273a046

upstream raw materials:

1,5,9-Tritosyl-1,5,9-triazanonane

1,2-bis-tosyloxyethane

ethylene dibromide

tris(p-tolylsulfonyl)-N-(2-aminoethyl)-1,3-propanediamine

Downstream raw materials:

1,4,8-triazacycloundecane