Cas no 122555-91-3 (DO3A tert-Butyl ester)

DO3A tert-Butyl ester structure
DO3A tert-Butyl ester structure
Product Name:DO3A tert-Butyl ester
CAS No:122555-91-3
MF:C26H50N4O6
MW:514.698407649994
MDL:MFCD05865261
CID:91542
Update Time:2025-07-22

DO3A tert-Butyl ester Chemical and Physical Properties

Names and Identifiers

    • TRI-T-BUTYL 1 4 7 10-TETRAAZACYCLODODECA
    • TRI-T-BUTYL 1,4,7,10-TETRAAZACYCLODODECANE-1,4,7-TRIACETATE
    • 1,4,7-Tris(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane
    • 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic Acid Tri-tert-butyl Ester
    • Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate
    • DO3A tert-Butyl ester
    • 1,4,7-TRIAZACYCLONONANE TRIHYDROCHLORIDE
    • tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
    • 1,4,7,10-tetraazacyclododecane-1,4,7-tris(t-butyl acetate)
    • 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid tri-tert-butyl ester
    • DO3A tert-butyl
    • DO3A-t-Bu-ester
    • DO3A-tris-tbutyl ester
    • DO3A-tris-tert-butyl ester
    • N',N",N'"-tris(t-Bu)DO3A
    • DO3A-t-Bu-ester(M-130)
    • 1,4,7,10-TETRAAZACYCLODODECANE-1,4,7-TRIACETATE
    • 1,4,7,10-Tetraazacyclododecane-1,4,7-tris(t-butyl acetate)(DO3A-t-Butyl ester)
    • tri-tert-butyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate
    • MDL: MFCD05865261
    • Inchi: 1S/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3
    • InChI Key: NMHVTLJFPDOJOD-UHFFFAOYSA-N
    • SMILES: O(C(C)(C)C)C(CN1CCN(CC(=O)OC(C)(C)C)CCNCCN(CC(=O)OC(C)(C)C)CC1)=O

Computed Properties

  • Exact Mass: 514.37300
  • Monoisotopic Mass: 514.373035
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 10
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 12
  • Complexity: 665
  • 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: 2.4
  • Topological Polar Surface Area: 101

Experimental Properties

  • Color/Form: White or cream powder
  • Density: 1.022
  • Melting Point: 181-183 oC
  • Boiling Point: 561.6°C at 760 mmHg
  • Flash Point: 293.4°C
  • Refractive Index: 1.467
  • PSA: 100.65000
  • LogP: 1.66320
  • Solubility: Insoluble in water
  • Sensitiveness: Hygroscopic

DO3A tert-Butyl ester Security Information

  • Symbol: GHS07
  • Prompt:warning
  • Signal Word:Warning
  • Hazard Statement: H315-H319-H335
  • Warning Statement: P261-P305 + P351 + P338
  • Hazardous Material transportation number:NONH for all modes of transport
  • WGK Germany:3
  • Hazard Category Code: 36/37/38
  • Safety Instruction: S26
  • Hazardous Material Identification: Xi
  • Storage Condition:Powder -20°C 3 years ? 4°C 2 years In solvent -80°C 6 months ? -20°C 1 month
  • Risk Phrases:R36/37/38
  • Safety Term:S26

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DO3A tert-Butyl ester Production Method

DO3A tert-Butyl ester Related Literature

Additional information on DO3A tert-Butyl ester

Comprehensive Overview of DO3A tert-Butyl ester (CAS No. 122555-91-3): Properties, Applications, and Innovations

The compound DO3A tert-Butyl ester (CAS No. 122555-91-3) is a pivotal intermediate in the synthesis of macrocyclic chelating agents, particularly in the field of contrast agents for magnetic resonance imaging (MRI). With its unique molecular structure, this compound has garnered significant attention in both academic research and industrial applications. The tert-Butyl ester group enhances its solubility and stability, making it a preferred choice for advanced chemical synthesis. Researchers and manufacturers alike are increasingly exploring its potential in diagnostics, nanotechnology, and targeted drug delivery systems.

One of the most searched questions related to DO3A tert-Butyl ester is its role in MRI contrast agents. This compound serves as a precursor for gadolinium-based contrast agents, which are critical for improving image clarity in medical diagnostics. The growing demand for non-invasive imaging techniques has propelled interest in optimizing the synthesis and performance of such agents. Additionally, the compound's compatibility with bioconjugation techniques makes it invaluable for developing targeted imaging probes, a hot topic in precision medicine.

Another area of interest is the synthetic methodology for DO3A tert-Butyl ester. Recent advancements in green chemistry have led to more efficient and environmentally friendly production processes. For instance, researchers are investigating catalytic systems that reduce waste and energy consumption while maintaining high yields. These innovations align with the global push toward sustainable chemistry, a trend frequently highlighted in scientific forums and industry reports.

The versatility of DO3A tert-Butyl ester extends beyond medical applications. Its chelating properties are being explored in material science, particularly in the design of luminescent materials and sensors. The compound's ability to form stable complexes with lanthanides opens doors for developing next-generation optical devices. This interdisciplinary potential makes it a subject of interest in both academic and industrial research, as evidenced by the rising number of publications and patents.

Quality control and analytical characterization of DO3A tert-Butyl ester are also critical topics. Advanced techniques such as high-performance liquid chromatography (HPLC) and nuclear magnetic resonance (NMR) spectroscopy are employed to ensure purity and consistency. These methods are frequently discussed in online forums and technical guides, reflecting their importance in maintaining product standards. Furthermore, regulatory compliance and safety protocols are essential considerations for manufacturers, given the compound's use in sensitive applications like healthcare.

In summary, DO3A tert-Butyl ester (CAS No. 122555-91-3) is a multifaceted compound with broad applications in medicine, materials science, and beyond. Its role in MRI contrast agents, coupled with advancements in synthetic methodology and bioconjugation, underscores its relevance in contemporary research. As the scientific community continues to uncover new possibilities, this compound remains at the forefront of innovation, driving progress in multiple disciplines.

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