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| Other Sizes |
| Targets |
Specific biological targets for 5-Methyl-2-nitrobenzoic acid are not well-defined, as this compound is primarily used as a chemical intermediate rather than a therapeutic agent. The nitro group may undergo bioreduction to form reactive intermediates that could interact with cellular components, but such interactions are incidental rather than therapeutic. The carboxylic acid moiety may be involved in hydrogen bonding or ionic interactions with proteins, but these are not the focus of its primary applications. The compound's main utility lies in organic synthesis as a precursor to more complex molecules.
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| ln Vitro |
In vitro biological activity is not the primary focus for this compound, as it is predominantly used as a synthetic intermediate. Its reactivity is characterized by its ability to undergo various chemical transformations, including reduction of the nitro group to an amine, esterification of the carboxylic acid, and electrophilic aromatic substitution. The compound may be used as a reference standard in analytical chemistry, but systematic in vitro pharmacological profiling is not typically performed. Its biochemical applications are limited to its role as a chemical reagent.
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| ln Vivo |
In vivo biological activity is not applicable for 5-Methyl-2-nitrobenzoic acid, as it is not intended for use as a therapeutic or bioactive agent. Its applications are confined to chemical synthesis and laboratory research. No in vivo efficacy or pharmacological studies in animal models are available, as the compound is not designed for systemic administration. Researchers handling this compound should focus on its chemical properties and synthetic utility rather than biological effects.
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| Enzyme Assay |
Non-cellular enzyme/receptor binding experiments are not routinely performed for this compound, as it is not a pharmaceutical agent. However, the compound may be used as a substrate in enzymatic assays for nitroreductases or other enzymes that reduce nitroaromatic compounds. Typical biochemical experiments might involve incubating the compound with relevant enzyme systems to monitor the conversion of the nitro group to an amino group. Spectroscopic methods such as UV-Vis or HPLC can be used to follow the reaction progress.
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| Cell Assay |
Cell-based assays are not typically conducted with 5-Methyl-2-nitrobenzoic acid, as its primary applications are in organic synthesis rather than biological research. It is not considered a drug candidate and is not tested in cell culture models for pharmacological activity. The compound may be used as a reference standard in analytical chemistry, but cellular effects are not the focus of investigation. Researchers should handle this compound with appropriate safety precautions, as nitroaromatic compounds may exhibit toxic properties.
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| Animal Protocol |
In vivo animal studies are not performed with this compound in a therapeutic context. Its applications are confined to chemical synthesis and laboratory research. No efficacy or safety studies in animal models are available, as the compound is not intended for human or veterinary use. Researchers should consult safety data sheets for handling and disposal guidelines, but systemic toxicity and pharmacological profiling are not standard practice for this synthetic intermediate.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not characterized for 5-Methyl-2-nitrobenzoic acid, as it is not a therapeutic agent. Its physicochemical properties include a molecular weight of 181.15 g/mol and a melting point of 134-136°C. The compound is stable under normal conditions but is incompatible with strong oxidizing agents. Its logP value would reflect the presence of both the hydrophobic methyl group and the polar nitro and carboxylic acid groups. No data on absorption, distribution, metabolism, or excretion are available.
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| Toxicity/Toxicokinetics |
Toxicological data for this compound are limited. It is a nitrated carboxylic acid and should be handled with appropriate safety precautions. Nitroaromatic compounds can be toxic and potentially carcinogenic. The compound is stable under recommended storage conditions but may decompose upon heating or in the presence of strong reducing agents. No detailed toxicological studies are available. Researchers should consult the safety data sheet for specific hazard information and handling guidelines.
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| Additional Infomation |
Crystals or very pale yellow solid. (NTP, 1992)
5-Methyl-2-nitrobenzoic acid is a nitrated carboxylic acid used as an intermediate in organic synthesis. Its CAS number is 3113-72-2. The compound is available with high purity (>97%) from various chemical suppliers. It serves as a key building block for the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. The compound should be stored in a cool, dry place away from strong oxidizing agents. It is not approved for therapeutic use but is an important reagent in chemical research and development. |
| Molecular Formula |
C8H7NO4
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|---|---|
| Molecular Weight |
181.15
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| Exact Mass |
181.037
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| CAS # |
3113-72-2
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| PubChem CID |
18371
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| Appearance |
White to light yellow solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
363.8±30.0 °C at 760 mmHg
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| Melting Point |
273 to 277 °F (NTP, 1992)
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| Flash Point |
165.0±13.0 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.601
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| LogP |
2.02
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
13
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| Complexity |
223
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| Defined Atom Stereocenter Count |
0
|
| SMILES |
CC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O
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| InChi Key |
QRRSIFNWHCKMSW-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
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| Chemical Name |
5-methyl-2-nitrobenzoic 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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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|---|---|
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.5203 mL | 27.6014 mL | 55.2029 mL | |
| 5 mM | 1.1041 mL | 5.5203 mL | 11.0406 mL | |
| 10 mM | 0.5520 mL | 2.7601 mL | 5.5203 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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