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| Targets |
1,3-Dibromo-2,2-dimethoxypropane does not have a specific biological target, as it functions primarily as a synthetic intermediate and cross-linking agent rather than a direct pharmacological agent. Its mechanism of action in chemical synthesis involves alkylation of nucleophiles such as amines and thiols via its bromine termini. The compound's dual bromine atoms allow for the formation of cyclic structures through intramolecular alkylation or the introduction of cross-links between molecular chains. The acetal group (dimethoxy) can be hydrolyzed to reveal a carbonyl group for further functionalization, adding to the compound's versatility as a synthetic building block. In medicinal chemistry, the compound is used to construct complex molecular architectures that may have biological activity, but the parent compound itself is not a pharmacological agent.
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| ln Vitro |
In vitro, 1,3-dibromo-2,2-dimethoxypropane is used as a cross-linking agent for forming cyclic compounds and as a precursor for aza-four-membered rings. It is also used in polypeptide cyclization reactions. The compound serves as a bromination agent for heterocyclic compounds such as imidazoles and thiophenes. It is used as a cross-linking agent for specialty polymers. In pharmaceutical intermediate synthesis, it is used in the production of antiviral and antitumor agents. The compound's reactivity allows for efficient alkylation and cyclization reactions under controlled conditions. Its use in continuous flow processes highlights its industrial applicability. In organic synthesis, it serves as a versatile building block for constructing complex molecular architectures.
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| ln Vivo |
In vivo studies are not performed with 1,3-dibromo-2,2-dimethoxypropane, as it is a synthetic reagent rather than a pharmacological agent. The compound is highly reactive and is not intended for administration to living organisms. Its derivatives, such as antiviral and antitumor agents synthesized using this compound, may be evaluated in animal models for therapeutic efficacy. However, the parent compound itself is not used in in vivo studies due to its reactivity and potential toxicity as an alkylating agent.
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| Enzyme Assay |
Cell-free assays involving 1,3-dibromo-2,2-dimethoxypropane are focused on its use as a chemical reagent in organic synthesis. Standard protocols involve alkylation reactions: the compound is mixed with a nucleophile such as an amine or thiol in an appropriate solvent, and the reaction progress is monitored by TLC or HPLC. The acetal group can be hydrolyzed under acidic conditions to reveal a carbonyl group for further functionalization. For cross-linking applications, the compound is reacted with polymers or other substrates to introduce cross-links between molecular chains. The compound's reactivity can be studied using various analytical techniques, including NMR spectroscopy and mass spectrometry. Its use in continuous flow processes requires careful control of reaction conditions to achieve optimal yields.
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| Cell Assay |
Cellular assays are not performed with 1,3-dibromo-2,2-dimethoxypropane due to its reactivity as an alkylating agent. The compound is not used as a test article in cell-based experiments because of its potential to cause non-specific alkylation of cellular components. Instead, the compound is used in the synthesis of drug candidates that are subsequently tested in cellular assays. For example, antiviral and antitumor agents synthesized using this compound may be evaluated in cell-based systems for their biological activity. However, the parent compound itself is not used in cellular assays.
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| Animal Protocol |
Animal studies are not conducted with 1,3-dibromo-2,2-dimethoxypropane. The compound is a synthetic reagent and is not intended for administration to animals. Its derivatives, such as antiviral and antitumor agents, may be evaluated in animal models for therapeutic efficacy, but the parent compound itself is not used in animal studies. Toxicity and pharmacological profiles for the parent compound are extrapolated from related halogenated compounds, as specific studies on the parent compound are not documented.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 1,3-dibromo-2,2-dimethoxypropane are not available. As a small lipophilic molecule with a molecular weight of 261.94 g/mol and an estimated LogP of approximately 2.5, it may have moderate membrane permeability, but it is not intended for systemic exposure. The compound is highly reactive and would likely be rapidly metabolized or hydrolyzed in biological systems. However, comprehensive pharmacokinetic studies have not been performed, as the compound is not intended for therapeutic use. For research purposes, the compound is typically handled as a neat chemical and not administered to living organisms for pharmacokinetic profiling.
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| Toxicity/Toxicokinetics |
Toxicological data for 1,3-dibromo-2,2-dimethoxypropane indicate potential for skin irritation (H315) and serious eye irritation (H319). The compound should be stored in a cool, dark place under inert gas to maintain stability. Appropriate safety precautions should be taken when handling the compound, including the use of personal protective equipment such as gloves and safety goggles. The compound should be handled in a well-ventilated area, and contact with skin and eyes should be avoided. In case of exposure, affected areas should be rinsed thoroughly with water. The compound is not classified as a carcinogen or mutagen based on available data, but comprehensive toxicological evaluation has not been performed. As with all research chemicals, it should be handled with care and used only in accordance with safety guidelines.
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| Additional Infomation |
1,3-Dibromo-2,2-dimethoxypropane is a research chemical, not an approved drug. It has no clinical trial or marketing approval status for therapeutic use. The compound serves as a fundamental spacer and linker in the construction of complex molecules. It is widely used as a bromine donor in organic synthesis and pharmaceutical intermediates. Key applications include use as a bromination agent for heterocyclic compounds and as a cross-linking agent for specialty polymers. It is also used in the synthesis of pharmaceutical intermediates, including antiviral and antitumor agents. The compound has high reactivity under controlled conditions, making it ideal for continuous flow processes. It appears as a white to off-white crystalline powder with a melting point of 65-68°C. The compound should be stored in a cool, dark place under inert gas.
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| Molecular Formula |
C5H10BR2O2
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|---|---|
| Molecular Weight |
261.94
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| Exact Mass |
259.904
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| CAS # |
22094-18-4
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| PubChem CID |
2734196
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| Appearance |
White to off-white solid powder
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| Density |
1.7±0.1 g/cm3
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| Boiling Point |
254.1±35.0 °C at 760 mmHg
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| Melting Point |
65-68 °C
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| Flash Point |
100.1±24.4 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.499
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| LogP |
2.98
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
9
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| Complexity |
67.4
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(C(CBr)(OC)OC)Br
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| InChi Key |
CPAHOXOBYHMHDT-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C5H10Br2O2/c1-8-5(3-6,4-7)9-2/h3-4H2,1-2H3
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| Chemical Name |
1,3-dibromo-2,2-dimethoxypropane
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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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.8177 mL | 19.0883 mL | 38.1767 mL | |
| 5 mM | 0.7635 mL | 3.8177 mL | 7.6353 mL | |
| 10 mM | 0.3818 mL | 1.9088 mL | 3.8177 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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