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DO3A tert-Butyl ester

CAT: 0804-HY-12692-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-12692-01Size:1 g
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Description
DOTA tert-Butyl ester is a cyclic tosamide benzyl derivative.
CAS Number
122555-91-3
Product Name Alternative
DO3A tert-butyl; DO3A-t-Bu-ester
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Derivative
Type
Reference compound
Related Pathways
Others
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/DO3A-tert-Butyl-ester.html
Purity
98.0
Solubility
DMSO : 62.5 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(OC(C)(C)C)CN1CCN(CC(OC(C)(C)C)=O)CCNCCN(CC(OC(C)(C)C)=O)CC1
Molecular Formula
C26H50N4O6
Molecular Weight
514.70
Precautions
H302, H315, H319, H335
References & Citations
[1]Martha L Gilbert, et al. A new synthetic route to 2- (p-nitrobenzyl) -1,4,7,10-tetraazacyclododecane. doi:10.1016/S0040-4039 (00) 73873-1|[2]Kahnt M, et al., Synthesis and Cytotoxicity Evaluation of DOTA-Conjugates of Ursolic Acid. Molecules. 2019 Jun 17;24 (12) :2254.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate
CAS Number122555-91-3
PubChem CID11237632
IUPAC Nametert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
Molecular FormulaC26H50N4O6
Molecular Weight514.7
XLogP2.4
Topological Polar Surface Area101
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count36
Formal Charge0
Complexity665
SMILES
CC(C)(C)OC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChI
InChI=1S/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3
InChIKey
NMHVTLJFPDOJOD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate
CAS: 122555-91-3
CID: 11237632
Formula: C26H50N4O6
MW: 514.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.7
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass514.37303533
Monoisotopic Mass514.37303533
Topological Polar Surface Area101 Ų
Heavy Atom Count36
Formal Charge0
Complexity665
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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