| Size | Price | Stock | Qty |
|---|---|---|---|
| 50mg |
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| 100mg |
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| 250mg |
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| Other Sizes |
| Targets |
DOTA-tris(tBu)ester NHS ester does not have a specific biological target. It is a chemical reagent used for labeling biomolecules with DOTA chelators for molecular imaging applications. The DOTA moiety forms stable complexes with metal ions such as Gd³⁺ (for MRI), ⁶⁴Cu (for PET imaging), and ¹⁷⁷Lu or ⁹⁰Y (for radiotherapy). The conjugated biomolecules (e.g., antibodies, peptides) target specific biomarkers on cells or tissues.
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|---|---|
| ln Vitro |
In vitro, DOTA-tris(tBu)ester NHS ester is used to label proteins, peptides, and antibodies for molecular imaging and targeted therapy applications. The labeled biomolecules retain their biological activity and can specifically bind to their targets. The compound itself is not tested for biological activity but is used as a conjugation reagent. Labeling efficiency and stability of the DOTA-metal complex are typically assessed by HPLC or mass spectrometry.
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| ln Vivo |
In vivo, DOTA-tris(tBu)ester NHS ester is not administered directly. The DOTA-labeled biomolecules (e.g., antibodies, peptides) are administered to animals or patients for molecular imaging or targeted radiotherapy. The DOTA-metal complex provides stable chelation of the metal ion, enabling imaging (MRI, PET, SPECT) or therapeutic applications. The biodistribution and pharmacokinetics of the labeled biomolecules are determined by the targeting vector, not by the DOTA chelator itself.
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| Enzyme Assay |
DOTA-tris(tBu)ester NHS ester is not used in cell-free enzyme/receptor binding assays. Its role is as a conjugation reagent for labeling biomolecules. For binding studies, the DOTA-labeled biomolecule (e.g., antibody or peptide) is incubated with purified target proteins or receptors in buffered solutions, with binding affinity measured by SPR, ELISA, or radiometric methods.
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| Cell Assay |
Cell-based assays are not performed with DOTA-tris(tBu)ester NHS ester itself. The DOTA-labeled biomolecules are tested in cellular systems for target binding, internalization, and cytotoxicity. Cells expressing the target antigen are cultured and treated with the labeled antibody or peptide. Binding is assessed by flow cytometry or fluorescence microscopy. Internalization and cytotoxicity are evaluated for therapeutic applications.
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| Animal Protocol |
In vivo studies with DOTA-labeled biomolecules involve administration to rodents via intravenous injection. Biodistribution, tumor targeting, and pharmacokinetics are assessed by imaging (PET, SPECT, MRI) or by tissue radioactivity counting. For therapeutic applications, tumor growth inhibition and survival are monitored. Toxicity and organ distribution are evaluated by histopathology. All procedures follow institutional animal care guidelines.
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| ADME/Pharmacokinetics |
DOTA-tris(tBu)ester NHS ester is a synthetic chemical reagent and is not subject to pharmacokinetic evaluation as a drug. Its physicochemical properties include a molecular weight of 669.81 g/mol. The compound is stable under normal storage conditions and is available in high purity (≥95%). The NHS ester is reactive towards primary amines and should be handled under anhydrous conditions to prevent hydrolysis.
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| Toxicity/Toxicokinetics |
The toxicological profile of DOTA-tris(tBu)ester NHS ester has not been extensively characterized. As an NHS ester, it may cause skin, eye, and respiratory tract irritation. Standard laboratory safety precautions should be observed, including the use of personal protective equipment (gloves, goggles, lab coat) and adequate ventilation. Ingestion or inhalation should be avoided.
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| References | |
| Additional Infomation |
DOTA-tris(tBu)ester NHS ester is not a drug but a valuable chemical reagent for molecular imaging and targeted therapy research. It is a derivative of DOTA used for labeling peptides and antibodies. The NHS ester functionality enables conjugation to primary amines of proteins, antibodies, and oligonucleotides. Upon deprotection, the DOTA moiety forms stable complexes with metal ions for MRI, PET imaging, and radiotherapy applications. It is not approved for clinical use.
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| Molecular Formula |
C32H55N5O10
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|---|---|
| Molecular Weight |
669.81
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| Exact Mass |
669.395
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| CAS # |
819869-77-7
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| Related CAS # |
DOTA-NHS-ester;170908-81-3
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| PubChem CID |
11216035
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| Appearance |
Typically exists as solid at room temperature
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| LogP |
0.529
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
14
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| Rotatable Bond Count |
16
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| Heavy Atom Count |
47
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| Complexity |
1060
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(CN1CCN(CC(OC(C)(C)C)=O)CCN(CC(OC(C)(C)C)=O)CCN(CC(OC(C)(C)C)=O)CC1)ON1C(=O)CCC1=O
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| InChi Key |
XIICJKXKEDCZEE-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C32H55N5O10/c1-30(2,3)44-26(40)20-33-12-14-34(21-27(41)45-31(4,5)6)16-18-36(23-29(43)47-37-24(38)10-11-25(37)39)19-17-35(15-13-33)22-28(42)46-32(7,8)9/h10-23H2,1-9H3
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| Chemical Name |
tert-butyl 2-[7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: 100 mg/mL (149.30 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.73 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (3.73 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (3.73 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.4930 mL | 7.4648 mL | 14.9296 mL | |
| 5 mM | 0.2986 mL | 1.4930 mL | 2.9859 mL | |
| 10 mM | 0.1493 mL | 0.7465 mL | 1.4930 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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