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| Targets |
Diisopropylammonium dichloroacetate has been reported as a hepatoprotective drug that improves the energy metabolism of hepatocytes, promotes the regeneration of injured hepatocytes, increases the rate of tissue cell respiration and oxygen respiration, and reduces the accumulation of fat in the liver. It is known to produce a significant and prolonged hypoglycemic effect in alloxan-diabetic but not in normal rats. The compound's mechanism of action is related to its dichloroacetate moiety, which activates pyruvate dehydrogenase by inhibiting pyruvate dehydrogenase kinase, shifting metabolism from glycolysis to oxidative phosphorylation. This metabolic modulation underlies its hepatoprotective and hypoglycemic effects.
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| ln Vitro |
In studies pertaining to life sciences, diisopropylammonium dichloroacetate is a biochemical reagent that can be utilized as an organic compound or biological material.
In vitro, diisopropylammonium dichloroacetate is used as a biochemical reagent and as a catalyst and ligand for organic reactions. It can promote various organic chemical reactions, such as olefin addition, carbonylation reaction and asymmetric catalytic reaction. The compound is also extensively used in research in certain medical fields, such as anti-tumor treatment. Cellular assays typically evaluate its effects on cellular metabolism, including pyruvate dehydrogenase activity, oxygen consumption, and lactate production. The compound's ability to modulate cellular metabolism makes it valuable for studying metabolic disorders and cancer metabolism. |
| ln Vivo |
In vivo, diisopropylammonium dichloroacetate has been reported as a hepatoprotective drug that improves the energy metabolism of hepatocytes. It produces a significant and prolonged hypoglycemic effect in alloxan-diabetic but not in normal rats. The compound's dichloroacetate moiety activates pyruvate dehydrogenase, shifting metabolism from glycolysis to oxidative phosphorylation, which may have therapeutic applications in metabolic disorders, liver disease, and cancer. The compound is classified for research use and as a pharmaceutical intermediate. Specific therapeutic applications require further development.
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| Enzyme Assay |
In vitro enzyme assays for diisopropylammonium dichloroacetate typically evaluate its activity as a pyruvate dehydrogenase kinase inhibitor. A standard assay protocol involves incubating the compound with purified pyruvate dehydrogenase kinase or with isolated mitochondria in appropriate buffer systems containing pyruvate dehydrogenase and its substrates. The compound is dissolved in DMSO or water and diluted to working concentrations (typically 0.1-1000 μM). Pyruvate dehydrogenase activity is measured by quantifying the production of acetyl-CoA or the consumption of pyruvate using spectrophotometric or radiometric methods. IC₅₀ values are calculated from dose-response curves.
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| Cell Assay |
Cellular assays for diisopropylammonium dichloroacetate typically evaluate its effects on cellular metabolism. A standard protocol involves culturing hepatocytes, cancer cells, or other appropriate cell lines in growth medium at 37°C with 5% CO₂. Cells are treated with varying concentrations of the compound for 24-72 hours. Metabolic parameters such as oxygen consumption rate, extracellular acidification rate, lactate production, and glucose consumption are measured. Pyruvate dehydrogenase activity is assessed in cell lysates. Cell viability is assessed using MTT or similar assays. IC₅₀ or EC₅₀ values are calculated from dose-response curves.
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| Animal Protocol |
In vivo animal studies for diisopropylammonium dichloroacetate typically evaluate its hepatoprotective or hypoglycemic effects. A common protocol involves administering the compound to rodents via oral gavage or intraperitoneal injection at doses determined from preliminary studies. For hepatoprotective studies, animals are challenged with hepatotoxic agents and liver function parameters are measured. For hypoglycemic studies, alloxan-diabetic rats are used. Blood glucose, liver enzymes, and metabolic parameters are monitored. Tissue samples are collected for histopathological and molecular analysis. The compound's effects on liver regeneration and energy metabolism are evaluated.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for diisopropylammonium dichloroacetate is limited. The compound has a molecular weight of 230.13 g/mol and a molecular formula of C₈H₁₇Cl₂NO₂. It is a solid at room temperature with a melting point of 295°C (dec.). It has a LogP of 2.658. The compound is stored as a powder at -20°C for up to 3 years. It is soluble in DMSO at 100 mg/mL. As a salt of dichloroacetic acid, it dissociates in solution to release dichloroacetate, which is metabolized and cleared renally. Specific ADME data is limited.
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| Toxicity/Toxicokinetics |
Dichloroacetate compounds, including diisopropylammonium dichloroacetate, have been studied for their safety profile. The compound is classified for research use and as a pharmaceutical intermediate. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored in a dry, cool place away from incompatible materials. Acute toxicity data is limited. As with all research chemicals, appropriate laboratory safety practices should be followed. No specific LD₅₀ values are available in the public domain.
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| Additional Infomation |
Diisopropylamine dichloroacetate is an organohalide and a carboxylic acid.
Diisopropylammonium dichloroacetate (DIPA, Diisopropylamine dichloroacetate, CAS 660-27-5) is a biochemical reagent with the molecular formula C₈H₁₇Cl₂NO₂. It is used as a catalyst and ligand for organic reactions and has been studied as a hepatoprotective and hypoglycemic agent. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. It is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not an approved therapeutic agent. |
| Molecular Formula |
C8H17CL2NO2
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| Molecular Weight |
230.13
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| Exact Mass |
229.063
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| CAS # |
660-27-5
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| PubChem CID |
12617
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| Appearance |
White to off-white solid powder
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| Boiling Point |
83.9ºC at 760 mmHg
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| Melting Point |
295ºC (dec.)(lit.)
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| Flash Point |
290ºC
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| LogP |
2.658
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
13
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| Complexity |
94
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC([H])(C(=O)O[H])Cl.N([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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| InChi Key |
ILKBHIBYKSHTKQ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H15N.C2H2Cl2O2/c1-5(2)7-6(3)4;3-1(4)2(5)6/h5-7H,1-4H3;1H,(H,5,6)
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| Chemical Name |
2,2-dichloroacetic acid;N-propan-2-ylpropan-2-amine
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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 (434.54 mM)
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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 | 4.3454 mL | 21.7269 mL | 43.4537 mL | |
| 5 mM | 0.8691 mL | 4.3454 mL | 8.6907 mL | |
| 10 mM | 0.4345 mL | 2.1727 mL | 4.3454 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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