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CAS 147597-66-8

:

2-(4-isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid

Description:
2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid is a complex organic compound characterized by its unique triazacyclononane framework, which consists of a nine-membered ring containing three nitrogen atoms. This structure contributes to its chelating properties, allowing it to form stable complexes with metal ions. The presence of the isothiocyanate group enhances its reactivity, making it useful in various chemical applications, including bioconjugation and as a potential targeting agent in medicinal chemistry. The triacetic acid moiety provides multiple carboxylic acid functional groups, which can participate in further chemical reactions or interactions with biological systems. This compound is of interest in the fields of coordination chemistry and drug development, particularly for its potential use in radiopharmaceuticals and targeted therapies. Its solubility and stability in aqueous environments are also important characteristics that influence its application in biological contexts. Overall, this compound exemplifies the intersection of organic chemistry and medicinal applications, showcasing the importance of functional group diversity in chemical design.
Formula:C20H24N4O6S
InChI:InChI=1/C20H24N4O6S/c25-18(26)11-22-5-6-23(12-19(27)28)10-17(24(8-7-22)13-20(29)30)9-15-1-3-16(4-2-15)21-14-31/h1-4,7-8,17H,5-6,9-13H2,(H,25,26)(H,27,28)(H,29,30)/b8-7-
SMILES:c1cc(ccc1CC1CN(CCN(C=CN1CC(=O)O)CC(=O)O)CC(=O)O)N=C=S
Synonyms:
  • 2-(4-Ncs-Bz)-nota
  • 1H-1,4,7-triazonine-1,4,7-triacetic acid, hexahydro-2-((4-isothiocyanatophenyl)methyl)-
  • 2,2',2''-[(8Z)-2-(4-isothiocyanatobenzyl)-2,3,5,6-tetrahydro-1H-1,4,7-triazonine-1,4,7-triyl]triacetic acid
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