| Size | Price | Stock | Qty |
|---|---|---|---|
| 5g |
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| Other Sizes |
| Targets |
3,4,5-Trimethoxybenzoic acid does not have a specific biological target as a therapeutic agent. It is a metabolite of the drug trimebutine, which is used to treat gastrointestinal disorders. As a metabolite, it may be further metabolized and excreted. The compound also functions as a plant metabolite and a human xenobiotic and urinary metabolite. Its primary use is as a chemical intermediate rather than as a pharmacologically active compound.
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| ln Vitro |
3,4,5-Trimethoxybenzoic acid is a benzoic acid derivative used as an intermediate in medicine and organic synthesis. It is a metabolite of trimebutine, a drug used for gastrointestinal disorders. The compound is also used in the production of dyes and inks, photographic developers, and as an astringent in medical applications. It is also known as eudesmic acid, gallic acid trimethyl ether, or trimethylgallic acid. The compound has a role as a plant metabolite, a human xenobiotic metabolite, and a human urinary metabolite.
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| ln Vivo |
No in vivo activity data are documented for 3,4,5-Trimethoxybenzoic acid as a therapeutic agent. As a metabolite of trimebutine, it is produced in the body following drug administration and is excreted in urine. The compound does not have known pharmacological effects of its own. Its primary relevance is as a metabolic product and as a chemical intermediate in the synthesis of other compounds.
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| Enzyme Assay |
In vitro assays are not typically performed for 3,4,5-Trimethoxybenzoic acid as a pharmacological test compound. For analytical purposes, the compound can be detected and quantified using HPLC or LC-MS/MS methods. For metabolite identification studies, urine or plasma samples from subjects treated with trimebutine are analyzed. The compound is identified by comparison with authentic standards. For chemical synthesis applications, standard organic chemistry techniques are used to characterize the compound, including NMR, IR, and mass spectrometry.
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| Cell Assay |
No cell-based assay protocols are documented for 3,4,5-Trimethoxybenzoic acid. As a chemical intermediate and metabolite, it is not typically evaluated in cell-based pharmacological assays. For toxicity screening, standard cell viability assays could be performed, but such studies are not commonly reported. The compound is primarily used in organic synthesis and as a reference standard for analytical applications rather than as a test compound in biological assays.
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| Animal Protocol |
Animal studies are not typically conducted with 3,4,5-Trimethoxybenzoic acid as a therapeutic agent. The compound is a metabolite of trimebutine, and its presence in biological samples from animals or humans dosed with trimebutine may be measured for pharmacokinetic studies. Sample preparation involves protein precipitation or extraction followed by LC-MS/MS analysis. The compound is used as a reference standard to identify and quantify the metabolite. For safety assessment, standard toxicological studies may have been conducted for its use as a chemical intermediate.
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| ADME/Pharmacokinetics |
3,4,5-Trimethoxybenzoic acid has a molecular weight of 212.20, a LogP of 1.4, and a hydrogen bond donor count of 1 and acceptor count of 5. The compound is a solid at room temperature. It has a melting point of 168-170°C. It is slightly soluble in water but soluble in organic solvents such as ethanol, methanol, and chloroform. The compound should be stored at room temperature in a cool, dark place (<15°C). It is stable under normal storage conditions.
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| Toxicity/Toxicokinetics |
No specific toxicity data are documented for 3,4,5-Trimethoxybenzoic acid. As a chemical intermediate and metabolite, it is generally considered to have low toxicity. The compound is used in pharmaceutical synthesis and as a metabolic product of trimebutine, suggesting it is tolerated at the concentrations produced following drug administration. Standard laboratory safety practices should be followed when handling the compound, including the use of personal protective equipment (gloves, safety goggles, lab coat) and adequate ventilation. Avoid ingestion, inhalation, and skin contact.
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| Additional Infomation |
3,4,5-Trimethoxybenzoic acid is a benzoic acid derivative with 3-, 4-, and 5-methoxy substituents. It is a plant metabolite, a human exogenous metabolite, and a human urinary metabolite. It belongs to the benzoic acid and methoxybenzene classes of compounds. Its function is related to benzoic acid. It is the conjugate acid of 3,4,5-trimethoxybenzoic acid esters. 3,4,5-Trimethoxybenzoic acid has been reported to exist in Begonia nantoensis, Euphorbia lunulata, and several other organisms with relevant data.
3,4,5-Trimethoxybenzoic acid is also known as eudesmic acid, gallic acid trimethyl ether, tri-O-methylgallic acid, veratric acid (5-methoxy-), and trimethylgallic acid. It has the CAS number 118-41-2 and EC number 204-248-2. The compound is a metabolite of the drug trimebutine, which is used to treat gastrointestinal disorders. It is used as an intermediate in medicine and organic synthesis, as well as in the production of dyes, inks, photographic developers, and as an astringent. The compound has a role as a plant metabolite, a human xenobiotic metabolite, and a human urinary metabolite. |
| Molecular Formula |
C10H12O5
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|---|---|
| Molecular Weight |
212.1993
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| Exact Mass |
212.068
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| CAS # |
118-41-2
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| Related CAS # |
3,4,5-Trimethoxybenzoic acid-d3;84759-05-7
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| PubChem CID |
8357
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| Appearance |
White to off-white solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
376.3±0.0 °C at 760 mmHg
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| Melting Point |
168-171 °C(lit.)
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| Flash Point |
128.8±20.0 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.524
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| LogP |
1.9
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
15
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| Complexity |
204
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
SJSOFNCYXJUNBT-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
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| Chemical Name |
3,4,5-trimethoxybenzoic acid
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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 (~471.25 mM)
H2O : ~1 mg/mL (~4.71 mM) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (11.78 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 (11.78 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 (11.78 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. Solubility in Formulation 4: 5 mg/mL (23.56 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with ultrasonication (<60°C). |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.7125 mL | 23.5627 mL | 47.1254 mL | |
| 5 mM | 0.9425 mL | 4.7125 mL | 9.4251 mL | |
| 10 mM | 0.4713 mL | 2.3563 mL | 4.7125 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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