1,4,7,10-Tetrakis(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane

Base Information

• Chemical Name: 1,4,7,10-Tetrakis(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane
• CAS No.: 137076-50-7
• Molecular Formula: C24H44N4O8
• Molecular Weight: 516.63
• Hs Code.: 2933990090
• European Community (EC) Number: 681-148-9
• DSSTox Substance ID: DTXSID40413610
• Nikkaji Number: J866.947C
• Wikidata: Q82221858
• Mol file: 137076-50-7.mol

Synonyms:137076-50-7;1,4,7,10-TETRAKIS(ETHOXYCARBONYLMETHYL)-1,4,7,10-TETRAAZACYCLODODECANE;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 1,4,7,10-tetraethyl ester;SCHEMBL8912811;DTXSID40413610;MFCD09263313;Tetraethyl 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetate

Chemical Property of 1,4,7,10-Tetrakis(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane

Chemical Property:

• Vapor Pressure: 5.45E-13mmHg at 25°C
• Refractive Index: 1.472
• Boiling Point: 569.7°Cat760mmHg
• Flash Point: 298.3°C
• PSA: 118.16000
• Density: 1.091g/cm³
• LogP: -0.78800
• Sensitive.: Hygroscopic
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 16
• Exact Mass: 516.31591437
• Heavy Atom Count: 36
• Complexity: 551

Purity/Quality:

99.3% ^*data from raw suppliers

1,4,7,10-TETRAKIS(ETHOXYCARBONYLMETHYL)-1,4,7,10-TETRAAZACYCLODODECANE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OCC)CC(=O)OCC)CC(=O)OCC

Technology Process of 1,4,7,10-Tetrakis(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane

There total 2 articles about 1,4,7,10-Tetrakis(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane 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: 72.0%

ethyl bromoacetate (105-36-2) + 1,4,7,10-tetraazacyclododecan (294-90-6) → 1,4,7-tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane (114873-52-8) + tetraethyl 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetate (137076-50-7)

Guidance literature:

In dichloromethane; Ambient temperature;

DOI:10.1016/0040-4039(96)01727-3

Reference yield: 52.3%

ethyl bromoacetate (105-36-2) + 1,4,7,10-tetraazacyclododecan (294-90-6) → tetraethyl 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetate (137076-50-7)

Guidance literature:

With potassium carbonate; In acetonitrile; for 40h; Reflux;

Reference yield: 80.5%

tetraethyl 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetate (137076-50-7) → 1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane (60239-18-1)

Guidance literature:

With water; sodium hydroxide; In methanol; at 55 - 60 ℃; for 12h;

upstream raw materials:

ethyl bromoacetate

1,4,7,10-tetraazacyclododecan

Downstream raw materials:

1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

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