| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Dimebutic acid does not have a defined pharmacological receptor target, as it is primarily a chemical intermediate and metabolite rather than a therapeutic agent. As a metabolite of simvastatin lactone, it may be involved in metabolic pathways related to cholesterol homeostasis and statin pharmacology. Its role as an intermediate in spirodiclofen synthesis indicates its utility in agrochemical applications. The compound's biological relevance stems from its metabolic functions rather than direct receptor binding or enzyme inhibition.
|
|---|---|
| ln Vitro |
In vitro, dimebutic acid serves as a chemical intermediate for the synthesis of various compounds, including the acaricide spirodiclofen. It is a branched-chain fatty acid with a role as a metabolite. No significant pharmacological activities, such as receptor binding or enzyme inhibition, have been reported for dimebutic acid itself. Its primary in vitro utility is as a synthetic building block and reference standard for analytical chemistry applications.
|
| ln Vivo |
Dimebutic acid does not have established in vivo pharmacological activities, as it is not a therapeutic agent. As a metabolite of simvastatin lactone, it may contribute to the metabolic profile of the parent drug, but it does not have intrinsic therapeutic effects. The compound's sodium salt has been suggested to be potentially useful for the treatment of thalassaemias and haemoglobinopathies, though this is not widely established. Its primary in vivo relevance is as a metabolite rather than an active pharmaceutical ingredient.
|
| Enzyme Assay |
Non-cellular assays for dimebutic acid would typically involve analytical chemistry methods such as HPLC, GC, or mass spectrometry to quantify the compound in various matrices. As a metabolite of simvastatin, it may be measured in pharmacokinetic studies using validated bioanalytical methods. Its role as a chemical intermediate can be assessed through standard organic synthesis characterization techniques, including NMR spectroscopy to confirm structure and purity. No specific receptor binding or enzyme inhibition assays are performed with this compound.
|
| Cell Assay |
Cell-based assays for dimebutic acid are not typically performed, as the compound is not a pharmacologically active agent. It may be used in cell culture studies to evaluate its effects as a metabolite or to study its role in fatty acid metabolism. However, specific cell-based protocols for this compound are not documented in the available literature. Its primary use in a research setting is as a chemical intermediate and reference standard rather than as a directly testable compound in cell-based assays.
|
| Animal Protocol |
In vivo animal studies for dimebutic acid are not well documented, as the compound is not a therapeutic agent. As a metabolite of simvastatin, it may be studied in pharmacokinetic and metabolism studies in animal models to understand the disposition of the parent drug. Its sodium salt has been suggested for potential therapeutic applications in thalassaemias and haemoglobinopathies, but specific animal model studies have not been reported in the available literature. The compound is primarily a research chemical rather than a pharmacologically active substance.
|
| ADME/Pharmacokinetics |
Pharmacokinetic data for dimebutic acid are limited. As a metabolite of simvastatin lactone, its formation and elimination are related to the pharmacokinetics of the parent drug. The compound has a LogP of 1.47, indicating moderate lipophilicity, which would facilitate passive diffusion across biological membranes. It is soluble in DMSO at ≥100 mg/mL, suggesting good solubility in organic solvents. No detailed pharmacokinetic parameters, such as half-life, volume of distribution, or clearance, have been reported for dimebutic acid itself.
|
| Toxicity/Toxicokinetics |
Dimebutic acid is a fatty acid derivative with low toxicity. As a research chemical, it should be handled with standard laboratory safety precautions. No specific toxicological data, such as LD₅₀ values, are available in the search results. The compound is not known to be highly hazardous, but as with all chemical reagents, appropriate personal protective equipment should be used during handling. Its safety profile has not been extensively characterized in the available literature.
|
| References |
[1]. Dr Susan P. Perrine MD, et al. Evaluation of Safety and Pharmacokinetics of Sodium 2,2 Dimethylbutyrate, a Novel Short Chain Fatty Acid Derivative, in a Phase 1, Double-Blind, Placebo-Controlled, Single-Dose, and Repeat-Dose Studies in Healthy Volunteers.Clinical Pharmacology Volume51, Issue8 August 2011 Pages 1186-1194
|
| Additional Infomation |
2,2-Dimethylbutyric acid (2,2-dimethylbutyric acid) is a branched-chain fatty acid and a metabolite of the lactone prodrug simvastatin. Its sodium salt may be used to treat thalassemia and hemoglobinopathies. It functions as a metabolite. 2,2-Dimethylbutyric acid has been reported to be present in grapes (Vitis vinifera), and relevant data are available.
Dimebutic acid is a research chemical and chemical intermediate, not an approved pharmaceutical drug. It is primarily used as an intermediate in the synthesis of spirodiclofen, an acaricide used in agricultural applications. The compound is also a metabolite of the lactone prodrug simvastatin, and its sodium salt has been suggested for potential therapeutic applications. Dimebutic acid is available as a research chemical for organic synthesis and analytical chemistry applications. It is not intended for human therapeutic use and is for research purposes only. |
| Molecular Formula |
C6H12O2
|
|---|---|
| Molecular Weight |
116.16
|
| Exact Mass |
116.083
|
| CAS # |
595-37-9
|
| Related CAS # |
2,2-Dimethylbutanoic acid-d11;1219804-04-2
|
| PubChem CID |
11684
|
| Appearance |
Colorless to light yellow liquid（Density：0.9449 g/cm3）
|
| Density |
0.9±0.1 g/cm3
|
| Boiling Point |
187.3±8.0 °C at 760 mmHg
|
| Melting Point |
-14°C
|
| Flash Point |
79.4±0.0 °C
|
| Vapour Pressure |
0.3±0.7 mmHg at 25°C
|
| Index of Refraction |
1.427
|
| LogP |
1.47
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
2
|
| Heavy Atom Count |
8
|
| Complexity |
94.7
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O([H])C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O
|
| InChi Key |
VUAXHMVRKOTJKP-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
|
| Chemical Name |
2,2-dimethylbutanoic acid
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| Solubility (In Vitro) |
DMSO: ≥ 100 mg/mL (860.88 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (17.91 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 (17.91 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 (17.91 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 | 8.6088 mL | 43.0441 mL | 86.0882 mL | |
| 5 mM | 1.7218 mL | 8.6088 mL | 17.2176 mL | |
| 10 mM | 0.8609 mL | 4.3044 mL | 8.6088 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
