| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Senecioic acid does not have a well-defined specific pharmacological target. It is an endogenous metabolite and is used in the production of certain antifungal agents, such as Ciclopirox Olamine. It has been noted to exhibit anticonvulsant activity.
|
|---|---|
| ln Vitro |
In vitro, Senecioic acid exhibits notable anticonvulsant activity. Its role as a metabolite and its use in the synthesis of antifungal agents are also recognized. Specific in vitro potency data are not available.
|
| ln Vivo |
In vivo, Senecioic acid appears in the urine of patients with 3-Methylcrotonic aciduria, serving as a biomarker for this disorder. It is also found in the pheromones of mealybug species.
|
| Enzyme Assay |
In vitro enzyme/receptor binding assays are not applicable for Senecioic acid, as it does not have a known specific target.
|
| Cell Assay |
In vitro cellular assays for Senecioic acid are limited. Its anticonvulsant activity may be studied in neuronal cell cultures, but specific protocols are not detailed in the available literature.
|
| Animal Protocol |
In vivo animal experiments for Senecioic acid are not detailed in the provided sources. Its role as a metabolite and biomarker does not typically involve animal efficacy studies.
|
| ADME/Pharmacokinetics |
Pharmacokinetic data for Senecioic acid are not relevant for its role as a metabolite. It is a small molecule that is excreted in urine.
|
| Toxicity/Toxicokinetics |
Toxicological data for Senecioic acid are not detailed. As a naturally occurring metabolite, it is not considered highly toxic.
|
| Additional Infomation |
3-Methylbut-2-enoic acid is a methyl-branched fatty acid, meaning butyric acid has a methyl substituent at the 3-position. It is a plant metabolite. It is a monounsaturated fatty acid, a short-chain fatty acid, a methyl-branched fatty acid, and an α,β-unsaturated monocarboxylic acid. Functionally, it is related to 2-butenoic acid. 3,3-Dimethylacrylic acid has been reported in Farfugium japonicum, Peucedanum japonicum, and other organisms with relevant data. See also: Roots (parts) of Petasites hybridus.
Senecioic acid is also known as 3-Methylbut-2-enoic acid, 3,3-Dimethylacrylic acid, and β-Methylcrotonic Acid. It is a plant metabolite. It is used in the synthesis of antifungal agents. |
| Molecular Formula |
C5H8O2
|
|---|---|
| Molecular Weight |
100.12
|
| Exact Mass |
100.052
|
| CAS # |
541-47-9
|
| PubChem CID |
10931
|
| Appearance |
White to off-white solid powder
|
| Density |
1.0±0.1 g/cm3
|
| Boiling Point |
194.5±0.0 °C at 760 mmHg
|
| Melting Point |
65-70 °C(lit.)
|
| Flash Point |
95.9±9.6 °C
|
| Vapour Pressure |
0.2±0.7 mmHg at 25°C
|
| Index of Refraction |
1.451
|
| LogP |
1.35
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
1
|
| Heavy Atom Count |
7
|
| Complexity |
98.6
|
| Defined Atom Stereocenter Count |
0
|
| InChi Key |
YYPNJNDODFVZLE-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
|
| Chemical Name |
3-methylbut-2-enoic acid
|
| Synonyms |
3-Methylcrotonic acid; beta-Methylcrotonic acid; Senecioic 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 (~998.80 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (24.97 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 (24.97 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. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (24.97 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 | 9.9880 mL | 49.9401 mL | 99.8801 mL | |
| 5 mM | 1.9976 mL | 9.9880 mL | 19.9760 mL | |
| 10 mM | 0.9988 mL | 4.9940 mL | 9.9880 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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