Description

Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetate (CAS No. 137076-54-1) is a highly specialized macrocyclic chelating agent with the molecular formula C₂₈H₅₂N₄O₈. This compound, also known as DOTA-tri(t-butyl ester), features a 12-membered tetraazacyclododecane ring system functionalized with three tert-butyl acetate groups and one free carboxylic acid. Its unique structure makes it an essential intermediate for synthesizing DOTA-based ligands, widely used in radiopharmaceuticals, MRI contrast agents, and metal ion coordination chemistry. The tert-butyl ester groups provide excellent solubility in organic solvents and facilitate selective deprotection for further functionalization. With a purity level suitable for research and diagnostic applications, this product is ideal for scientists working in medicinal chemistry, nuclear medicine, and advanced material sciences. Proper storage at -20°C is recommended to ensure long-term stability.

Properties

• CAS Number: 137076-54-1
• Complexity: 799
• IUPAC Name: 2-[4,7,10-tris(2-tert-butoxy-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• InChI: InChI=1S/C28H52N4O8/c1-26(2,3)38-23(35)19-30-12-10-29(18-22(33)34)11-13-31(20-24(36)39-27(4,5)6)15-17-32(16-14-30)21-25(37)40-28(7,8)9/h10-21H2,1-9H3,(H,33,34)
• InChI Key: RVUXZXMKYMSWOM-UHFFFAOYSA-N
• Exact Mass: 572.37851463
• Molecular Formula: C28H52N4O8
• Molecular Weight: 572.7
• SMILES: CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O
• Topological: 129
• Monoisotopic Mass: 572.37851463
• Synonyms: Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate, 635-059-7, 137076-54-1, 2-(4,7,10-Tris(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetic acid, DOTA-tri(t-butyl ester), 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid, DOTA(OBu-t)3, MFCD02259697, TRI-TERT-BUTYL 1 4 7 10-TETRAAZACYCLODOD, DOTA(OtBu) hydrobromide salt, 2-(4,7,10-TRIS(2-TERT-BUTOXY-2-OXOETHYL)-1,4,7,10-TETRAAZACYCLODODECAN-1-YL)ACETIC ACID, 2-{4,7,10-tris[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetic acid, DOTA-tris (t-Bu ester) (~90%), DOTA-tri-t-Bu-ester, RVUXZXMKYMSWOM-UHFFFAOYSA-N, Tri-tert-Bu-DOTA, DOTA(OtBu)3, DOTA-tris(t-Bu)ester, DOTA(tBu)3-OH, CVY7P26TWY, 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid Tri-tert-butyl Ester, SCHEMBL1041478, DTB-5003-PI, DTXSID90469329, C28H52N4O8, BCP08918, 1,4,7,10-tetraazacyclododecane-1,4,7-tris-tert-butyl acetate-10-acetic acid, AKOS015893988, FT49920, HY-W034551, 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid, tris(1,1-dimethylethyl) ester, 4,7,10-Tri-(t-butyloxycarbonylmethyl)-1,4,7,10-tetraazacyclododecan-1-yl-acetic acid, 4,7,10-Tri-(tert-butyloxycarbonylmethyl)- 1,4,7,10-tetraazacyclododecan-1-yl-acetic acid, BP-23988, DS-11439, SY053512, CS-0085511, T2642, 10-tetraacetic acid, 10-tetraazacyclododecane-1, 4, 7, Tri-tert-butyl 1, Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid, [4,7,10-Tris(2-tert-butoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid, 2-(4,7,10-Tris(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)aceticacid, 2-(4,7,10-tris(2-t-butoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetic acid, Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate, >=95.0% (CHN), 4,7,10-Tricarboxymethyl-tert-butyl ester,1,4,7,10-tetraazacyclododecane-1-acetate;DOTA-tris(tBu)Ester

Application

Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetate is primarily used as a precursor for synthesizing DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) derivatives, which are critical in developing radiometal chelators for diagnostic and therapeutic applications. It serves as a key building block for creating contrast agents in magnetic resonance imaging (MRI) and radiolabeling compounds for positron emission tomography (PET). Researchers also utilize this compound to study metal ion binding kinetics and stability constants in coordination chemistry. Its tert-butyl ester protection allows for controlled deprotection and conjugation to biomolecules, enabling targeted imaging and therapy.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (97.5%)

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