ChemicalBook--->CAS DataBase List--->137076-54-1

137076-54-1

137076-54-1 Structure

137076-54-1 Structure
IdentificationBack Directory
[Name]

TRI-TERT-BUTYL 1 4 7 10-TETRAAZACYCLODOD
[CAS]

137076-54-1
[Synonyms]

TA-DOTA
DOTA-(COOt-Bu)3
NH2-PEG4-DOTA-GA
DOTA-tris(t-Bu ester)
DOTA-tri(t-butyl ester)
DOTA-tris(t-Butyl ester)
DOTA-tris (t-Bu ester) (~90%)
DOTA-tris (t-Bu ester)(B-260)
DOTA-tris(tert-butyl ester) Novabiochem
TRI-TERT-BUTYL 1 4 7 10-TETRAAZACYCLODOD
TRI-TERT-BUTYL 1 4 7 10-TETRAAZACYCLODOD USP/EP/BP
TRI-TERT-BUTYL 1,4,7,10-TETRAAZACYCLODODECANE-TETRAACETATE
1,4,7 -Boc-1,4,7,10- tetraazacyclododecane Cyclododecane -10- acid
Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetate
1,4,7,10-Tetraazacyclododecane-1,4,7-tris-tert-butyl acetate-10-acetic acid
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid Tri-tert-butyl Ester
S-2-(4-Isothiocyanatobenzyl)-1, 4, 7, 10-tetraazacyclododecane tetraacetic acid
2-(4,7,10-tris(2-tert-butoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acet
(4,7,10-Tris-tert-butoxycarbonylmethyl-1,4,7,10tetraaza-cyclododec-1-yl)-acetic acid
2-[4,7,10-tris(2-tert-butoxy-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, tris(1,1-diMethylethyl) ester
2-(4,7,10-TRIS(2-TERT-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 DOTA-tris(tBu)ester
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 1,4,7-tris(1,1-dimethylethyl) ester
2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
[Molecular Formula]

C28H52N4O8
[MDL Number]

MFCD02259697
[MOL File]

137076-54-1.mol
[Molecular Weight]

572.734
Chemical PropertiesBack Directory
[Melting point ]

129-131℃
[Boiling point ]

632.1±55.0 °C(Predicted)
[density ]

1.079
[storage temp. ]

Store at +2°C to +8°C.
[solubility ]

Aqueous Base (Slightly), Chloroform (Slightly), DMSO (Slightly),Methanol(Slightly)
[form ]

Solid
[pka]

4.24±0.10(Predicted)
[color ]

Pale Beige
[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)
[InChIKey]

RVUXZXMKYMSWOM-UHFFFAOYSA-N
[SMILES]

N1(CC(OC(C)(C)C)=O)CCN(CC(O)=O)CCN(CC(OC(C)(C)C)=O)CCN(CC(OC(C)(C)C)=O)CC1
[CAS DataBase Reference]

137076-54-1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P280-P304+P340-P305+P351+P338
[Hazard Codes ]

Xi
[Risk Statements ]

36/37/38
[Safety Statements ]

26
[WGK Germany ]

3
[HS Code ]

29339900
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Potassium carbonate-->Triethylamine-->Bromoacetic acid-->Cyclen-->tert-Butyl bromoacetate
[Preparation Products]

DOTA-mono-NHS tris(t-Bu ester)-->1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 1-(2,5-dioxo-1-pyrrolidinyl) ester-->(4,7-Bis-carboxymethyl-10-[(2-mercapto-ethylcarbamoyl)-methyl]-1,4,7,10tetraaza-cyclododec-1-yl)-acetic acid
Hazard InformationBack Directory
[Description]

DOTA(OtBu)3 contains a DOTA moiety with t-butyl groups which can be used as a chelating agent for cations and is commonly used for imaging diagnostics. The t-butyl protected carboxyl group can be deprotected under acidic conditions.
[Uses]

DOTA-tris (t-Bu ester), is a Bifunctional chelator, that can be used in the preparation of gadolinium complexes as MRI blood contrast agents.
[reaction suitability]

reagent type: fluorescent-labelling reagent
[IC 50]

RDC Bifunctional Chelator
[storage]

4°C, protect from light, stored under nitrogen
Spectrum DetailBack Directory
[Spectrum Detail]

TRI-TERT-BUTYL 1 4 7 10-TETRAAZACYCLODOD(137076-54-1)1HNMR
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