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, a HBED-CC derivative, is a bifunctional chelating agent. HBED-CC-tris(tert-butyl ester) is used in agricultural research and radiopharmacy[1].

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.