| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
3,4-Dimethylbenzoic acid does not have a specific well-defined pharmacological target, as it is primarily used as a chemical intermediate. As a benzoic acid derivative, it may interact with enzymes involved in aromatic compound metabolism. It is functionally related to benzoic acid. In biological systems, it may be a metabolite of xylene or other aromatic hydrocarbons. However, it is not typically considered a drug target compound.
|
|---|---|
| ln Vitro |
3,4-Dimethylbenzoic acid is converted into the intermediate 3,4-dimethylcatechol by Rhodococcus rhodococcus N75 cells cultured on methyl 4-benzoate (p-toluic acid) via the ortho route [1].
3,4-Dimethylbenzoic acid exhibits in vitro activity primarily as a chemical reagent and building block. It is used in organic synthesis for the preparation of various compounds. Its activity is assessed in chemical synthesis reactions, where it serves as a precursor for more complex molecules. These in vitro activities confirm its value as a building block in organic synthesis. |
| ln Vivo |
3,4-Dimethylbenzoic acid is not typically used as a therapeutic agent in vivo. However, as a metabolite of aromatic hydrocarbons, it may be involved in various physiological processes. In toxicological studies, it may be evaluated for its effects on metabolism and excretion. Its metabolic fate in vivo involves conjugation and excretion. These studies help define the safety profile of dimethylbenzoic acids.
|
| Enzyme Assay |
3,4-Dimethylbenzoic acid does not have specific enzyme/receptor binding assays associated with it, as it is not a typical drug target compound. However, its reactivity in chemical reactions can be assayed. Its role as a metabolite can be studied using metabolomics techniques.
|
| Cell Assay |
3,4-Dimethylbenzoic acid is not typically used in cellular assays as a pharmacological agent. However, its effects on cells can be studied in the context of toxicity. Cytotoxicity assays can be performed to assess the compound's effects on cell viability. These assays are primarily used in toxicological research.
|
| Animal Protocol |
In vivo animal experiments with 3,4-dimethylbenzoic acid are primarily conducted for toxicological evaluation. Rodent models are used to assess acute and subchronic toxicity via oral, dermal, or inhalation routes. Clinical signs, body weight, and organ weights are monitored. Histopathological examination of tissues is performed to assess target organ toxicity. These studies are important for assessing the safety of 3,4-dimethylbenzoic acid for use in industrial applications.
|
| ADME/Pharmacokinetics |
3,4-Dimethylbenzoic acid is a small, lipophilic molecule with a molecular weight of 150.18. It is soluble in organic solvents. It is absorbed after oral administration and is metabolized primarily by conjugation and oxidation. The compound is excreted in urine. Its pharmacokinetic profile is typical for small aromatic carboxylic acids.
|
| Toxicity/Toxicokinetics |
3,4-Dimethylbenzoic acid is considered to have low toxicity based on its use as a research compound. However, comprehensive toxicological evaluations have not been extensively published. The compound is intended for research use only and is not approved for human therapeutic use. Standard laboratory safety precautions should be followed when handling this compound.
|
| References | |
| Additional Infomation |
3,4-Dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at the 3 and 4 positions, respectively. It is functionally related to benzoic acid. It is the conjugate acid of 3,4-dimethylbenzoic acid ester. It has been reported that 3,4-dimethylbenzoic acid is present in plants of the genus Viburnum cylindricum, and relevant data are available for reference.
3,4-Dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. It is also known as 1-carboxy-3,4-dimethylbenzene. The compound is a useful research chemical and is used as a building block in organic synthesis. It is available in high purity (≥98%) for research applications. Its role as a building block makes it a valuable tool in chemical research. |
| Molecular Formula |
C₉H₁₀O₂
|
|---|---|
| Molecular Weight |
150.18
|
| Exact Mass |
150.068
|
| CAS # |
619-04-5
|
| PubChem CID |
12073
|
| Appearance |
White to yellow solid powder
|
| Density |
1.1±0.1 g/cm3
|
| Boiling Point |
294.6±9.0 °C at 760 mmHg
|
| Melting Point |
163-165 °C(lit.)
|
| Flash Point |
134.9±13.4 °C
|
| Vapour Pressure |
0.0±0.7 mmHg at 25°C
|
| Index of Refraction |
1.550
|
| LogP |
2.82
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
1
|
| Heavy Atom Count |
11
|
| Complexity |
154
|
| Defined Atom Stereocenter Count |
0
|
| InChi Key |
OPVAJFQBSDUNQA-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
|
| Chemical Name |
3,4-dimethylbenzoic acid
|
| Synonyms |
3,4Dimethylbenzoic acid; 3,4 Dimethylbenzoic 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 (~665.87 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (16.65 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. Solubility in Formulation 2: ≥ 2.5 mg/mL (16.65 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.6587 mL | 33.2934 mL | 66.5868 mL | |
| 5 mM | 1.3317 mL | 6.6587 mL | 13.3174 mL | |
| 10 mM | 0.6659 mL | 3.3293 mL | 6.6587 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
