HBED-CC-tris(tert-butyl ester) TFA

• CAT Number: I040109
• Molecular Formula: C40H57F3N2O12
• Molecular Weight: 814.88
• Purity: ≥95%
• Synonyms: 3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
• InChI: InChI=1S/C38H56N2O10.C2HF3O2/c1-36(2,3)48-33(45)17-13-27-11-15-31(42)29(21-27)23-40(25-35(47)50-38(7,8)9)19-18-39(24-34(46)49-37(4,5)6)22-28-20-26(10-14-30(28)41)12-16-32(43)44;3-2(4,5)1(6)7/h10-11,14-15,20-21,41-42H,12-13,16-19,22-25H2,1-9H3,(H,43,44);(H,6,7)
• InChIKey: ICHZMFCUYSPZHD-UHFFFAOYSA-N
• SMILES: CC(C)(C)OC(=O)CCC1=CC(=C(C=C1)O)CN(CCN(CC2=C(C=CC(=C2)CCC(=O)O)O)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.C(=O)(C(F)(F)F)O

HBED-CC-tris(tert-butyl ester) TFA (Cat No.: I040109) is a derivative of HBED-CC (N,N’-bis(2-hydroxybenzyl)ethylenediamine-N,N’-diacetic acid), a ligand commonly used in coordination chemistry, particularly for its ability to chelate metal ions such as gadolinium or iron. The tris(tert-butyl ester) modification enhances the solubility and stability of the compound, while the TFA (trifluoroacetate) salt form aids in its handling and formulation. This compound is used in imaging, radiopharmaceuticals, or other biomedical applications where metal ion binding and imaging contrast are necessary for diagnostic or therapeutic purposes.

Reference

[1]. K. Jerzyk, et al. Synthesis of HBED–CC–tris(tert-butyl ester) using a solid phase and a microwave reactor. Tetrahedron, Volume 84, 26 March 2021, 132018.