Cas no 114873-52-8 (Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate)

Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate is a versatile intermediate in organic synthesis, particularly in the preparation of macrocyclic ligands such as cyclen derivatives. Its structure features a tetraazacyclododecane core with three ethyl acetate-functionalized arms, enabling further functionalization for chelating applications. This compound is valuable in coordination chemistry, serving as a precursor for synthesizing ligands used in metal ion complexation, catalysis, and biomedical imaging. The ester groups provide flexibility for hydrolysis or transesterification, facilitating tailored modifications. Its stability and well-defined reactivity make it suitable for controlled synthetic routes in advanced material and pharmaceutical research. The product is typically handled under inert conditions to preserve its integrity.
Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate structure
114873-52-8 structure
Product Name:Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
CAS No:114873-52-8
MF:C20H38N4O6
MW:430.538925647736
CID:91434
PubChem ID:10906130
Update Time:2025-05-25

Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate Chemical and Physical Properties

Names and Identifiers

    • Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
    • 1,4,7-TRIS(ETHOXYCARBONYLMETHYL)-1,4,7,10-TETRAAZACYCLODODECANE
    • ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
    • 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 1,4,7-triethyl ester
    • 1,4,7,10-Tetraazacyclododecane-1,4,7-tris(t-ethyl acetate)DO3A-t-Ethyl ester
    • BS-49641
    • Triethyl2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
    • BPEUICGMDOXPJJ-UHFFFAOYSA-N
    • SCHEMBL8484657
    • MFCD09263320
    • FT-0767301
    • E77877
    • DTXSID50447880
    • N,N',N'-tris-(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane
    • 114873-52-8
    • CS-0196518
    • DB-027330
    • ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
    • MDL： MFCD09263320
    • Inchi： 1S/C20H38N4O6/c1-4-28-18(25)15-22-9-7-21-8-10-23(16-19(26)29-5-2)12-14-24(13-11-22)17-20(27)30-6-3/h21H,4-17H2,1-3H3
    • InChI Key： BPEUICGMDOXPJJ-UHFFFAOYSA-N
    • SMILES： O(CC)C(CN1CCN(CC(=O)OCC)CCNCCN(CC(=O)OCC)CC1)=O

Computed Properties

  • Exact Mass: 430.27900
  • Monoisotopic Mass: 430.27913494g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 30
  • Rotatable Bond Count: 12
  • Complexity: 486
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 0.5
  • Topological Polar Surface Area: 101?2

Experimental Properties

  • Color/Form: Yellow liquid
  • Density: 1.064
  • Boiling Point: 514.8°Cat760mmHg
  • Flash Point: 265.1°C
  • Refractive Index: 1.466
  • PSA: 100.65000
  • LogP: -0.67260
  • Solubility: dissolve in water

Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate Customs Data

  • HS CODE：2933990090
  • Customs Data：

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate Pricemore >>

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Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate Production Method

Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate Related Literature

Additional information on Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate

Comprehensive Overview of Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate (CAS No. 114873-52-8)

Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate (CAS No. 114873-52-8) is a specialized organic compound widely recognized in the field of coordination chemistry and pharmaceutical research. This compound, often abbreviated as TETAT, belongs to the class of macrocyclic polyamines, which are pivotal in designing chelating agents and metal ion carriers. Its unique structure, featuring a 1,4,7,10-tetraazacyclododecane (cyclen) backbone, makes it highly effective for binding transition metals, a property leveraged in MRI contrast agents and catalysis.

The growing interest in sustainable chemistry and green synthesis has propelled research into compounds like Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate. Researchers are exploring its potential in biomedical imaging, particularly for targeted drug delivery systems and diagnostic tools. Its ability to form stable complexes with gadolinium and other lanthanides aligns with the demand for safer and more efficient contrast media in medical diagnostics.

In the realm of material science, CAS No. 114873-52-8 is gaining traction for its role in nanoparticle functionalization. The compound’s triethyl ester groups facilitate modifications, enabling the creation of hybrid materials for sensors and catalysts. This versatility addresses current trends in nanotechnology and renewable energy, where precise molecular design is critical for performance optimization.

From a synthetic perspective, Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate is synthesized via multistep organic reactions, often involving alkylation and esterification of cyclen derivatives. Its purity and stability are paramount, especially for applications in pharmaceutical intermediates and high-precision reagents. Analytical techniques like HPLC and NMR spectroscopy are routinely employed to validate its structural integrity.

Environmental and safety considerations are also integral to discussions about CAS No. 114873-52-8. While not classified as hazardous, its handling requires adherence to good laboratory practices (GLP) to mitigate risks associated with organic solvents and reactive intermediates. This aligns with broader industry shifts toward responsible chemical management and eco-friendly protocols.

In summary, Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate exemplifies the intersection of advanced chemistry and applied science. Its multifunctional properties cater to evolving needs in healthcare, energy, and nanomaterials, making it a compound of enduring relevance. As research continues, its applications are likely to expand, further solidifying its role in innovation-driven industries.

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