N,N',N''-Tritosyldiethylenetriamine disodium salt

Base Information

• Chemical Name: N,N',N''-Tritosyldiethylenetriamine disodium salt
• CAS No.: 52601-80-6
• Molecular Formula: C25H29N3Na2O6S3
• Molecular Weight: 609.699
• Hs Code.: 2935009090
• European Community (EC) Number: 628-667-9
• DSSTox Substance ID: DTXSID30391594
• Nikkaji Number: J1.141.924K
• Mol file: 52601-80-6.mol

Synonyms:52601-80-6;N,N',N''-Tritosyldiethylenetriamine disodium salt;disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide;N,N',N''-TRI-P-TOSYLDIETHYLENETRIAMINE, DISODIUM SALT;SCHEMBL5551316;DTXSID30391594;1,4,7-Triaza-1,4,7-tritosyl-1,7-disodioheptane;Sodium ((tosylazanediyl)bis(ethane-2,1-diyl))bis(tosylamide);Sodium((tosylazanediyl)bis(ethane-2,1-diyl))bis(tosylamide)

Chemical Property of N,N',N''-Tritosyldiethylenetriamine disodium salt

Chemical Property:

• Melting Point: 275 °C (dec.)(lit.)
• Boiling Point: 736.9oC at 760 mmHg
• Flash Point: 399.5oC
• PSA: 130.80000
• LogP: 7.37010
• Solubility.: 95% ethanol: soluble25mg/mL, clear, colorless to yellow
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 609.10138774
• Heavy Atom Count: 39
• Complexity: 949

Purity/Quality:

98%Min ^*data from raw suppliers

N,N′,N′′-Tritosyldiethylenetriamine disodium salt 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[N-]CCN(CC[N-]S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C.[Na+].[Na+]
• Uses: N,N′,N′′-Tritosyldiethylenetriamine disodium salt may be used in the preparation of tritosylate of 1,4,7-triazacyclononane, via reaction with 1,2-dibromoethane in DMF. It may be used in the preparation of 1,4,7-triazacyclononane, via reaction with ditosyl derivative of 1,2-ethanediol.

Technology Process of N,N',N''-Tritosyldiethylenetriamine disodium salt

There total 2 articles about N,N',N''-Tritosyldiethylenetriamine disodium salt 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: 100.0%

1,4,7-tritosyl-1,4,7-triazaheptane (56187-04-3) → N,N’,N”-tris(p-toluenesulfonyl)diethylenetriamine N,N-disodium salt (52601-80-6)

Guidance literature:

With sodium formate; In methanol; ethanol; at 50 - 90 ℃; for 2h;

Reference yield:

p-toluenesulfonyl chloride (98-59-9) → N,N’,N”-tris(p-toluenesulfonyl)diethylenetriamine N,N-disodium salt (52601-80-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 78 percent / 4 N NaOH / diisopropyl ether; H₂O / 1.) r.t., 15 h, 2.) pH 11, ca. 80 deg C, 30 min

2: 91 percent / sodium ethoxide / ethanol / 1 h / Heating

With sodium hydroxide; sodium ethanolate; In ethanol; di-isopropyl ether; water;

Reference yield: 90.0%

N,N’,N”-tris(p-toluenesulfonyl)diethylenetriamine N,N-disodium salt (52601-80-6) + 1-<5-<2-(tetrahydropyranyloxy)>pentyl>methanesulfonate (76102-75-5) → 6,9,12-tris(p-tolylsulfonyl)-6,9,12-triaza-1,17-bis<(tetrahydropyran-2-yl)oxy>heptadecane (76102-76-6)

Guidance literature:

In N,N-dimethyl-formamide; at 95 ℃; for 2h;

DOI:10.1021/jo00342a007

upstream raw materials:

1,4,7-tritosyl-1,4,7-triazaheptane

p-toluenesulfonyl chloride

Downstream raw materials:

10,13,16-tris(p-tolylsulphonyl)-1,4,7-trioxa-10,13,16-triazacyclo-octadecane

3-({2-[(2-{2-[benzyl-(toluene-4-sulfonyl)-amino]-ethyl}-(toluene-4-sulfonyl)-amino)-ethyl]-(toluene-4-sulfonyl)-amino}-ethyl)-oxazolidin-2-one

5,8,11-tris-(toluene-4-sulfonyl)-1-oxa-5,8,11-triaza-cyclotetradecane

7,10,13-tris(p-tolylsulphonyl)-1,4-dioxa-7,10,13-triazacyclopentadecane