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| Other Sizes |
| Targets |
2,2-Dimethyl-1,3-dioxane-4,6-dione does not have a defined pharmacological target. It is a chemical reagent used in organic synthesis. Its mechanism of action is chemical: it is a versatile building block for the synthesis of various organic compounds, including pharmaceuticals and agrochemicals. It is commonly used in the synthesis of β-keto esters and other carbonyl compounds.
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|---|---|
| ln Vitro |
In vitro, 2,2-dimethyl-1,3-dioxane-4,6-dione is used as a chemical reagent and synthetic intermediate. It is a versatile building block for the synthesis of various organic compounds. It is used in the synthesis of pharmaceuticals, agrochemicals, and other fine chemicals.
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| ln Vivo |
In vivo activity data for 2,2-dimethyl-1,3-dioxane-4,6-dione are not available, as the compound is a chemical reagent used for in vitro synthesis. It is not intended for in vivo administration and has no established in vivo pharmacokinetic or pharmacodynamic profile.
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| Enzyme Assay |
For in vitro chemical synthesis, 2,2-dimethyl-1,3-dioxane-4,6-dione is used as a building block. Standard protocols involve reacting the compound with aldehydes or ketones in the presence of a base to form β-keto esters or other products. The compound can also be used in Knoevenagel condensations and other carbon-carbon bond forming reactions.
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| Cell Assay |
For in vitro cell-based experiments, 2,2-dimethyl-1,3-dioxane-4,6-dione is not typically used directly in cell culture. It is a chemical reagent used for organic synthesis. The compound may be used in the synthesis of compounds that are subsequently tested in cell-based assays.
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| Animal Protocol |
In vivo animal studies for 2,2-dimethyl-1,3-dioxane-4,6-dione are not applicable, as the compound is a chemical reagent used for synthesis. No animal studies have been conducted for this compound as a therapeutic agent.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 2,2-dimethyl-1,3-dioxane-4,6-dione are not available, as the compound is not a drug and is not administered to living organisms. The compound is a solid and should be stored under appropriate conditions.
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| Toxicity/Toxicokinetics |
2,2-Dimethyl-1,3-dioxane-4,6-dione is a research chemical and should be handled with appropriate laboratory safety precautions. As a reactive compound, it may cause skin and eye irritation. The compound is for research use only and not for human therapeutic or diagnostic applications.
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| Additional Infomation |
The structure given in the first document
2,2-Dimethyl-1,3-dioxane-4,6-dione (Meldrum's acid, CAS 2033-24-1) is primarily a research-grade chemical reagent, not an FDA-approved pharmaceutical drug. Its primary application is as a versatile building block in organic synthesis for the preparation of pharmaceuticals, agrochemicals, and other fine chemicals. |
| Molecular Formula |
C6H8O4
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|---|---|
| Molecular Weight |
144.13
|
| Exact Mass |
144.042
|
| CAS # |
2033-24-1
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| PubChem CID |
16249
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| Appearance |
White to off-white solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
356.7±35.0 °C at 760 mmHg
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| Melting Point |
92-96 °C(lit.)
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| Flash Point |
195.1±24.4 °C
|
| Vapour Pressure |
0.0±0.8 mmHg at 25°C
|
| Index of Refraction |
1.434
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| LogP |
-1.4
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
4
|
| Rotatable Bond Count |
0
|
| Heavy Atom Count |
10
|
| Complexity |
164
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O1C(C([H])([H])C(=O)OC1(C([H])([H])[H])C([H])([H])[H])=O
|
| InChi Key |
GXHFUVWIGNLZSC-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3
|
| Chemical Name |
2,2-dimethyl-1,3-dioxane-4,6-dione
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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: 100 mg/mL (693.82 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (17.35 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 (17.35 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.9382 mL | 34.6909 mL | 69.3818 mL | |
| 5 mM | 1.3876 mL | 6.9382 mL | 13.8764 mL | |
| 10 mM | 0.6938 mL | 3.4691 mL | 6.9382 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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