1,4,7,10-Tetraazacyclododecane, 1-[(4-methylphenyl)sulfonyl]-

Base Information

• Chemical Name: 1,4,7,10-Tetraazacyclododecane, 1-[(4-methylphenyl)sulfonyl]-
• CAS No.: 289719-40-0
• Molecular Formula: C15H26N4O2S
• Molecular Weight: 326.463
• DSSTox Substance ID: DTXSID00465594
• Nikkaji Number: J1.802.829H
• Wikidata: Q82291659
• Mol file: 289719-40-0.mol

Synonyms:1,4,7,10-Tetraazacyclododecane, 1-[(4-methylphenyl)sulfonyl]-;289719-40-0;SCHEMBL8134887;DTXSID00465594

Chemical Property of 1,4,7,10-Tetraazacyclododecane, 1-[(4-methylphenyl)sulfonyl]-

Chemical Property:

• XLogP3: -0.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 326.17764726
• Heavy Atom Count: 22
• Complexity: 390

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCNCCNCCNCC2

Technology Process of 1,4,7,10-Tetraazacyclododecane, 1-[(4-methylphenyl)sulfonyl]-

There total 4 articles about 1,4,7,10-Tetraazacyclododecane, 1-[(4-methylphenyl)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: 83.0%

N,N-bis(tosyloxyethyl)-p-toluenesulfonamide (16695-22-0) + 3-azapentane-1,5-diamine (111-40-0,98824-35-2) → 1-tosyl-1,4,7,10-tetraazacyclododecane (289719-40-0)

Guidance literature:

With potassium carbonate; In acetonitrile; for 18h; Reflux; Inert atmosphere;

DOI:10.1055/s-0029-1217392

Reference yield: 79.0%

1,4,7,10-tetraazacyclododecan (294-90-6) + p-toluenesulfonyl chloride (98-59-9) → 1-tosyl-1,4,7,10-tetraazacyclododecane (289719-40-0)

Guidance literature:

With triethylamine; In chloroform; at 40 ℃; for 2h;

DOI:10.1021/ja801771u

Reference yield: 24.0%

1,4,7,10-tetraazacyclododecan (294-90-6) + p-toluenesulfonyl chloride (98-59-9) → 1,7-bis(4-toluenesulphonyl)-1,4,7,10-tetraazacyclododecane (134448-29-6) + 1,4,7-tris-(4-tolylsulphonyl)-1,4,7,10-tetraazacyclododecane (94530-07-1) + 1-tosyl-1,4,7,10-tetraazacyclododecane (289719-40-0)

Guidance literature:

With triethylamine; In chloroform; at 40 ℃; DO/TsCl ratio 1:2;

DOI:10.1016/S0040-4039(00)73077-2

upstream raw materials:

1,4,7,10-tetraazacyclododecan

p-toluenesulfonyl chloride

N,N-bis(tosyloxyethyl)-p-toluenesulfonamide

3-azapentane-1,5-diamine

Downstream raw materials:

N,N',N''-trimethyl-N'''-(p-toluenesulfonyl)-1,4,7,10-tetraazacyclododecane