ChemicalBook--->CAS DataBase List--->1161415-28-6

1161415-28-6

1161415-28-6 Structure

1161415-28-6 Structure
IdentificationBack Directory
[Name]

1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro-, 1,4-bis(1,1-dimethylethyl) ester
[CAS]

1161415-28-6
[Synonyms]

NOTA(tBu)2
NOTA-(COOt-Bu)2
bis-t-butyl-NOTA
NOTA-bis(t-Bu ester)
NOTA-bis(t-Butyl ester)
2-[4,7-Bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic Acid
2-S(4-Isothiocyanatobenzyl)-1, 4, 7-triazacyclononane-1, 4, 7-triacetic acid
2-{4,7-BIS-TERT-BUTOXYCARBONYLMETHYL-[1,4,7] TRIAZOCYCLONONAN-1-YL}ACETIC ACID
1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro-, 1,4-bis(1,1-dimethylethyl) ester
[Molecular Formula]

C20H37N3O6
[MDL Number]

MFCD32706549
[MOL File]

1161415-28-6.mol
[Molecular Weight]

415.52
Chemical PropertiesBack Directory
[Boiling point ]

519.9±50.0 °C(Predicted)
[density ]

1.095±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,2-8°C
[solubility ]

Chloroform (Slightly), DMSO (Slightly)
[form ]

Solid
[pka]

4.37±0.10(Predicted)
[color ]

Pale Yellow to Yellow
[Stability:]

Hygroscopic
[InChI]

InChI=1S/C20H37N3O6/c1-19(2,3)28-17(26)14-22-9-7-21(13-16(24)25)8-10-23(12-11-22)15-18(27)29-20(4,5)6/h7-15H2,1-6H3,(H,24,25)
[InChIKey]

UACSRZWSADEYPK-UHFFFAOYSA-N
[SMILES]

C(N1CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)O)C(=O)OC(C)(C)C
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319
[Precautionary statements ]

P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard InformationBack Directory
[Description]

2-(4,7-Bis(2-(tert-butoxy)-2-oxoethyl)-1,4,7-triazonan-1-yl)acetic acid is a bifunctional chelating agent with two t-butyl groups and one acid group that shows high complexation constant with metals.
[Uses]

NOTA-bis(t-Bu ester), is a bifunctional chelator.
[IC 50]

RDC Bifunctional Chelator
Spectrum DetailBack Directory
[Spectrum Detail]

1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro-, 1,4-bis(1,1-dimethylethyl) ester(1161415-28-6)1HNMR
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