Lot numbers can be found on the outside label of a product:
DOTA-tri(t-butyl ester)
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CAS No. 137076-54-1
- Cat. No. CS-0085511
- Purity≥95%
- MDL No.MFCD02259697
*For research and further manufacturing use only, not for direct human use.
Structure of 137076-54-1
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General Information
- CAS No. 137076-54-1
- Cat. No. CS-0085511
- Purity ≥95%
- MDL No. MFCD02259697
- Storage 4°C, protect from light, stored under nitrogen
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₂₈H₅₂N₄O₈
- Molecular Weight 572.73
- Synonym(s) None
- SMILES CC(C)(OC(CN1CCN(CC(O)=O)CCN(CC(OC(C)(C)C)=O)CCN(CC(OC(C)(C)C)=O)CC1)=O)C
Description
Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate (tri BOC-DOTA) can be employed as a reactant to prepare: Gadolinium ion functionalized with DOTA-LAE (lactobionic acid-ethylenediamine), which is used as a contrast agent for magnetic resonance imaging (MRI). DOTA-conjugates of ursolic acid and ZD2 peptide 64Cu-DOTA conjugates.
Application
DOTA-tri(t-butyl ester serves as a stable, bench-ready precursor for the synthesis of radiolabeled complexes in nuclear medicine. The t-butyl esters provide enhanced solubility and stability during storage and handling, while enabling straightforward deprotection under mild acidic conditions to access the free carboxylic acid functionality. Its well-documented reactivity facilitates efficient chelation with metal ions such as lutetium-177 and yttrium-90, making it a reliable building block for targeted radiotherapeutics.
Synthesis
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Route1
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192635-89-5 - ~95%
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In-stock
137076-54-1
References
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Carpenter, JR., Alan P. Patent: US2002/106325 A1, 2002 ; Title/Abstract Full Text Show Details Bristol-Myers Squibb Pharma Company Patent: US6537520 B1, 2003 ;
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Route2
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825625-07-8
- ~99%
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In-stock
137076-54-1
References
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Laakso, Johanna; Rosser, Geraldine A.; Szijjarto, Csongor; Beeby, Andrew; Borbas, K. Eszter Inorganic Chemistry, 2012 , vol. 51, # 19 p. 10366 - 10374
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Route3
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79-08-3
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In-stock
122555-91-3 - ~%
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In-stock
137076-54-1
References
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WO2006/36071 A2, ; Page/Page column 23 ; WO 2006/036071 A2
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 129.16
- LogP 1.3177
- H_Acceptors 11
- H_Donors 1
- Rotatable_Bonds 8
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