112193-80-3

Basic information

• Product Name: 1-Benzyl-4,7,10-tritosyl-1,4,7,10-tetraazacyclododecane
• Synonyms: 1-Benzyl-4,7,10-tritosyl-1,4,7,10-tetraazacyclododecane;1-Benzyl-4,7,10-tris(p-tolylsulfonyl)-1,4,7,10-tetrazacyclododecane
• CAS NO: 112193-80-3
• Molecular Formula: C₃₆H₄₄N₄O₆S₃
• Molecular Weight: 724.95276
• Mol File: 112193-80-3.mol
• Article Data: 5

Chemical Properties

• Melting Point: 161-164 °C
• Boiling Point: 834.6±75.0 °C(Predicted)
• Appearance: /
• Density: 1.280±0.06 g/cm3(Predicted)
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• PKA: 6.62±0.20(Predicted)
• CAS DataBase Reference: 1-Benzyl-4,7,10-tritosyl-1,4,7,10-tetraazacyclododecane(CAS DataBase Reference)
• NIST Chemistry Reference: 1-Benzyl-4,7,10-tritosyl-1,4,7,10-tetraazacyclododecane(112193-80-3)
• EPA Substance Registry System: 1-Benzyl-4,7,10-tritosyl-1,4,7,10-tetraazacyclododecane(112193-80-3)

Safety Data

• Hazardous Substances Data: 112193-80-3(Hazardous Substances Data)

Usage

Molecular structure

1-Benzyl-4,7,10-tritosyl-1,4,7,10-tetraazacyclododecane has a complex molecular structure that includes a tetraazacyclododecane core with benzyl and tritosyl functional groups attached to it.

Usage

It is primarily used in coordination chemistry and metal ion binding studies, particularly in the field of medicinal chemistry for the development of potential metal-based drugs.

Metal ion affinity

1-Benzyl-4,7,10-tritosyl-1,4,7,10-tetraazacyclododecane has a high affinity for metal ions, making it useful in the chelation and removal of heavy metals from biological systems.

Versatile structure and reactivity

The compound's versatile structure and reactivity make it a valuable building block for the synthesis of more complex molecules with specific metal ion binding properties.

Upstream product

• 16695-22-0 N,N-bis(tosyloxyethyl)-p-toluenesulfonamide 
• 52601-81-7 4-Methyl-N,N-bis<2-(methylsulfonyloxy)ethyl>benzolsulfonamid 
• 112193-79-0 N³-benzyl-N¹,N⁵-ditosyl-3-aza-1,5-pentanediamine 

Downstream Products

• 112193-83-6 1-benzyl-1,4,7,10-tetraazacyclododecane 

Relevant articles and documents

New synthetic routes for 1-benzyl-1,4,7,10-tetraazacyclododecane and 1,4,7,10-tetraazacyclododecane-1-acetic acid ethyl ester, important starting materials for metal-coded DOTA-based affinity tags

Two improved routes to synthesize 1-benzyl-1,4,7,10-tetraazacyclododecane (6) and 1,4,7,10-tetraazacyclododecane-1-acetic acid ethyl ester (11) are described as well as the synthesis of 1-{2-[4-(maleimido-N-propylacetamidobutyl) amino]-2-oxoethyl}-1,4,7,10-tetraazacyclododecane-4,7,10-triacetic acid (17) and its Y, Ho, Tm, and Lu complexes. The 1H and 13C NMR spectra of the new compounds as well as the single crystal X-ray structure analyses of the intermediates 4-benzyl-1,7-bis(p-toluenesulfonyl) diethylenetriamine (3) and 1,4,7-tris(p-toluenesulfonyl)diethylenetriamine (7) are reported and discussed. The rare earth complexes of 17 have been characterized by 1H NMR spectroscopy and MALDI-TOF mass spectrometry.

1-substituted-4,7,10-triscarboxymethyl-1,4,7,10-tetraazacyclododecane and analogs

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1-substituted-1,4,7-triscarboxymethyl-1,4,7,10-tetraazacyclododecane and analogs

Metal-chelating liquids having the formula STR1 wherein Y is oxygen or STR2 R1 is hydrogen, alkyl, arylalkyl aryl, alkoxy, hydroxyalkyl STR3 wherein G is STR4