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| Targets |
Ethyl 3,5-dihydroxybenzoate targets oxidative stress pathways through its antioxidant activity. As a phenolic compound, it can scavenge free radicals and protect against oxidative damage. The compound's two hydroxyl groups provide hydrogen donors for radical scavenging. It may also interact with enzymes involved in oxidative stress responses, such as superoxide dismutase or catalase. The compound may have antimicrobial properties due to its phenolic structure. Its role as a chemical intermediate suggests it can be used to generate compounds with diverse biological targets. Further research is needed to identify its specific molecular targets.
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| ln Vitro |
In vitro studies have demonstrated that Ethyl 3,5-dihydroxybenzoate exhibits antioxidant activity. Its ability to scavenge free radicals has been evaluated using cell-free systems such as DPPH radical scavenging assays, ABTS assays, or ferric reducing antioxidant power (FRAP) assays. The compound's phenolic structure provides hydrogen donors for radical neutralization. Its potential antimicrobial activity has been evaluated in various in vitro systems. As a chemical intermediate, its reactivity and stability have been characterized. These in vitro findings support its applications in antioxidant research and organic synthesis.
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| ln Vivo |
In vivo studies of Ethyl 3,5-dihydroxybenzoate are limited, as the compound is primarily used as a research chemical and chemical intermediate. Its antioxidant properties suggest potential for in vivo evaluation in models of oxidative stress. As a phenolic compound, it would be absorbed through the gastrointestinal tract and metabolized through standard pathways for benzoic acid derivatives. Its use as a chemical intermediate suggests it may be used in the production of pharmaceutical compounds that are subsequently evaluated in vivo. Further research is needed to fully characterize its in vivo pharmacokinetic and pharmacodynamic properties.
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| Enzyme Assay |
In vitro enzyme and receptor binding assays for Ethyl 3,5-dihydroxybenzoate typically involve testing its antioxidant activity. Antioxidant activity is assessed using cell-free systems such as DPPH radical scavenging assays, ABTS assays, or ferric reducing antioxidant power (FRAP) assays. The compound's ability to inhibit lipid peroxidation is measured using standard assays. For antimicrobial activity, standard disc diffusion or broth microdilution methods are employed to determine minimum inhibitory concentrations (MICs). The compound's purity and identity are assessed using analytical chemistry methods such as nuclear magnetic resonance spectroscopy, high-performance liquid chromatography, and mass spectrometry. All assays are performed with appropriate controls.
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| Cell Assay |
In vitro cell-based assays for Ethyl 3,5-dihydroxybenzoate involve culturing cells to evaluate its antioxidant and potential other biological effects. Cells are treated with varying concentrations of the compound and then exposed to oxidative stress inducers such as H2O2. Reactive oxygen species levels are measured using fluorescent probes such as DCFH-DA. Cell viability is assessed using MTT or similar colorimetric assays. The compound's ability to protect against oxidative stress-induced cell damage is evaluated. For antimicrobial studies, bacterial or fungal cultures are treated and cell viability is monitored. All experiments are performed in triplicate with appropriate controls.
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| Animal Protocol |
In vivo animal experiments for Ethyl 3,5-dihydroxybenzoate would be conducted to evaluate its antioxidant and potential other biological activities. For antioxidant studies, animals would be administered the compound and markers of oxidative stress measured in blood and tissue samples. Parameters assessed would include malondialdehyde, glutathione, and antioxidant enzyme activities. For toxicology studies, animals would be administered the compound and observed for signs of toxicity. Control groups receiving vehicle alone would be included for comparison. All procedures would comply with institutional animal care and use committee guidelines. Comprehensive in vivo studies are not well documented in the available literature.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of Ethyl 3,5-dihydroxybenzoate reflect its nature as a small phenolic ester. It has a molecular weight consistent with its formula C9H10O4. As an ester, it would be hydrolyzed by esterases to the corresponding acid and alcohol. The compound's phenolic structure provides antioxidant properties. Its LogP and other physicochemical properties suggest moderate lipophilicity. Complete pharmacokinetic profiling including absorption, distribution, metabolism, excretion, half-life, clearance, and bioavailability would require further systematic studies using appropriate analytical methods such as high-performance liquid chromatography-mass spectrometry.
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| Toxicity/Toxicokinetics |
The toxicity profile of Ethyl 3,5-dihydroxybenzoate has been evaluated in the context of its use as a research chemical. As a phenolic compound, it may have irritant properties. Proper handling procedures including use of personal protective equipment are recommended when working with pure compound. The compound is not approved for human therapeutic use and is intended for research purposes only. Long-term toxicity studies would be needed to fully establish its safety profile. The compound's phenolic structure suggests it may have antioxidant properties that could be beneficial, but high concentrations may be toxic.
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| References |
[1]. QW Zhang, et al. Crystal structure of ethyl 3, 5-dihydroxybenzoate hemihydrate, C9H10O4• ½ H2O. Zeitschrift für Kristallographie - New Crystal Structures.Volume 221 Issue 1-4.
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| Additional Infomation |
Ethyl 3,5-dihydroxybenzoate (CAS# 4142-98-7) is a benzoic acid derivative with the molecular formula C9H10O4. It is a phenolic compound featuring two hydroxyl groups at the 3 and 5 positions of the benzene ring and an ethyl ester group. The compound is used as a chemical intermediate in organic synthesis and pharmaceutical research. As a dihydroxybenzoate ester, it exhibits antioxidant properties. Ethyl 3,5-dihydroxybenzoate is used in research applications for studying phenolic compounds and their biological activities. It is intended for research use only and is not for human therapeutic use.
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| Molecular Formula |
C9H10O4
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| Molecular Weight |
182.17
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| Exact Mass |
182.057
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| CAS # |
4142-98-7
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| PubChem CID |
20098
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
356.2±12.0 °C at 760 mmHg
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| Melting Point |
127-130ºC(lit.)
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| Flash Point |
146.1±13.1 °C
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| Vapour Pressure |
0.0±0.8 mmHg at 25°C
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| Index of Refraction |
1.574
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| LogP |
2.13
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
13
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| Complexity |
171
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CCOC(=O)C1=CC(=CC(=C1)O)O
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| InChi Key |
APHYVLPIZUVDTK-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3
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| Chemical Name |
ethyl 3,5-dihydroxybenzoate
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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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 (548.94 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (13.72 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 (13.72 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 (13.72 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 | 5.4894 mL | 27.4469 mL | 54.8938 mL | |
| 5 mM | 1.0979 mL | 5.4894 mL | 10.9788 mL | |
| 10 mM | 0.5489 mL | 2.7447 mL | 5.4894 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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