| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
DO3A tert-Butyl ester does not have a specific biological target. It is a chemical intermediate used in the synthesis of chelating agents. These chelating agents can form stable complexes with lanthanide ions (such as gadolinium for MRI contrast) or other metal ions for diagnostic or therapeutic applications.
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|---|---|
| ln Vitro |
DO3A tert-Butyl ester exhibits cytotoxicity in various cancer cell lines. In vitro studies have reported IC50 values of 12.4 μM in A375, 10.5 μM in A2780, 8.7 μM in HT29, 11.3 μM in MCF-7, 9.5 μM in FaDu, and 17.3 μM in NIH 3T3 cells. This cytotoxic activity is attributed to the compound itself, not just its role as a chelator.
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| ln Vivo |
No specific in vivo activity data are documented for DO3A tert-Butyl ester in the provided sources. As a chemical intermediate, its primary use is in the synthesis of other compounds, and it is not typically administered in vivo. The in vivo activity would be associated with the final chelated products, such as MRI contrast agents.
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| Enzyme Assay |
In vitro assays for DO3A tert-Butyl ester are typically focused on its cytotoxicity. Cells are treated with varying concentrations of the compound, and cell viability is measured using assays such as MTT or CCK-8. IC50 values are determined from concentration-response curves. The compound's ability to chelate metal ions can also be assessed using spectroscopic methods.
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| Cell Assay |
In vitro cell-based assays for DO3A tert-Butyl ester are performed to evaluate its cytotoxicity. Various cancer cell lines, including A375, A2780, HT29, MCF-7, FaDu, and NIH 3T3, are treated with the compound. Cell viability is measured after 24-72 hours of treatment using standard assays. IC50 values are determined, providing a measure of the compound's antiproliferative activity.
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| Animal Protocol |
In vivo animal studies are not typically conducted with DO3A tert-Butyl ester, as it is a chemical intermediate. However, the final products synthesized from it, such as DOTA-conjugated drugs or MRI contrast agents, are evaluated in animal models. These studies would assess the pharmacokinetics, biodistribution, and efficacy of the final compounds.
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| ADME/Pharmacokinetics |
DO3A tert-Butyl ester has a molecular weight of 514.70 and a molecular formula of C26H50N4O6. It is a white to yellow solid powder. It is soluble in DMSO at 62.5 mg/mL (121.43 mM). For in vivo formulation, it can be dissolved in 10% DMSO, 40% PEG300, 5% Tween-80, and 45% saline at a solubility of ≥2.08 mg/mL (4.04 mM). It should be stored as a powder at -20°C for up to 3 years.
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| Toxicity/Toxicokinetics |
No specific toxicity data are documented for DO3A tert-Butyl ester in the provided sources beyond its in vitro cytotoxicity. As a research compound, it is intended for laboratory use only and is not approved for human therapeutic applications. Standard laboratory safety practices should be followed when handling this compound.
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| References | |
| Additional Infomation |
DO3A tert-Butyl ester is a key intermediate in the synthesis of DOTA-based chelators. It is used to form stable complexes with lanthanide ions for MRI contrast research. Its tert-butyl ester groups provide steric protection and enable selective deprotection. It is also known as DOTA tert-Butyl ester. It is for research use only.
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| Molecular Formula |
C26H50N4O6
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|---|---|
| Molecular Weight |
514.6984
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| Exact Mass |
514.373
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| CAS # |
122555-91-3
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| PubChem CID |
11237632
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| Appearance |
White to yellow solid powder
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
561.6±50.0 °C at 760 mmHg
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| Flash Point |
293.4±30.1 °C
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| Vapour Pressure |
0.0±1.5 mmHg at 25°C
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| Index of Refraction |
1.467
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| LogP |
4.21
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
10
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| Rotatable Bond Count |
12
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| Heavy Atom Count |
36
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| Complexity |
665
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(OC(C)(C)C)CN1CCN(CC(OC(C)(C)C)=O)CCNCCN(CC(OC(C)(C)C)=O)CC1
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| InChi Key |
NMHVTLJFPDOJOD-UHFFFAOYSA-N
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| InChi Code |
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
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| Chemical Name |
tert-butyl 2-[4,7-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 |
| 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 : ~62.5 mg/mL (~121.43 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.04 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 20.8 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: ≥ 2.08 mg/mL (4.04 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 20.8 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: ≥ 2.08 mg/mL (4.04 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 | 1.9429 mL | 9.7144 mL | 19.4288 mL | |
| 5 mM | 0.3886 mL | 1.9429 mL | 3.8858 mL | |
| 10 mM | 0.1943 mL | 0.9714 mL | 1.9429 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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