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Chemical structure of DO3A tert-Butyl ester (DO3A tert-butyl)

GC30357

DO3A tert-Butyl ester (DO3A tert-butyl)

Also known as tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

DOTA tert-Butyl ester is a benxyl derivative of the cyclic tosamide; can be nitrated directly; is more convenient to incorporate the nitro group after deprotection lithium aluminum hydride

ChemicalCAS122555-91-3MW514.7FormulaC26H50N4O6
CAS number
122555-91-3
Molecular weight
514.7
Formula
C26H50N4O6
Solubility
DMSO ： ≥ 125 mg/mL (242·86 mM)
InChIKey
NMHVTLJFPDOJOD-UHFFFAOYSA-N
Catalogue number
GC30357
Brand
GLPBIO
Computed properties PubChem CID 11237632 · XLogP 2.4 · TPSA 101 Ų · H-bond donors 1
XLogP
2.4
TPSA
101 Ų
H-bond donors
1
H-bond acceptors
10
Rotatable bonds
12
Heavy atoms
36

SMILES CC(C)(C)OC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C

Computed descriptors from PubChem (CID 11237632), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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