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| Targets |
Methyl 5-bromo-2-methylbenzoate is an organic chemical synthesis and pharmaceutical intermediate used in the synthesis of drug molecules and bioactive molecules. As a synthetic intermediate, it does not have specific biological targets. The brominated benzoate scaffold allows for various chemical transformations, including cross-coupling reactions (Suzuki, Heck, Sonogashira), ester hydrolysis, and nucleophilic aromatic substitution. The methyl group influences the compound's electronic and steric properties. The compound's derivatives may interact with various biological targets.
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| ln Vitro |
In vitro, methyl 5-bromo-2-methylbenzoate is used as a biochemical reagent and as an organic chemical synthesis and pharmaceutical intermediate. It is used in the synthesis of drug molecules and bioactive molecules. Cellular assays are typically performed on the final compounds synthesized from this intermediate. The compound's brominated benzoate scaffold allows for various chemical transformations, making it valuable for drug discovery and chemical synthesis. The compound is also used in the synthesis of various organic compounds.
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| ln Vivo |
In vivo data for methyl 5-bromo-2-methylbenzoate is limited, as it is primarily a research reagent and synthetic intermediate. The compound is classified for research use only and is not intended for human or veterinary therapeutic applications. However, drug molecules and bioactive molecules synthesized using this intermediate have been investigated for their biological activities. The compound's primary value lies in its use as a synthetic intermediate. Specific in vivo data for the parent compound is not available.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for methyl 5-bromo-2-methylbenzoate are not typically performed, as it is a synthetic intermediate. The compound is used as a building block in organic synthesis to prepare drug molecules and bioactive molecules. A typical assay involves using the compound in chemical reactions, including cross-coupling reactions and ester hydrolysis. The compound is dissolved in organic solvents such as DMSO or ethanol. The resulting products can be evaluated for biological activity. Enzyme inhibition or receptor binding assays can be performed on the final synthesized compounds. IC₅₀ or binding affinity values are calculated from dose-response curves.
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| Cell Assay |
Cellular assays for methyl 5-bromo-2-methylbenzoate are not standard, as the compound is primarily a synthetic intermediate. The compound is used in the preparation of drug molecules and bioactive molecules. A typical protocol for evaluating the biological activity of synthesized compounds involves culturing appropriate cell lines in growth medium at 37°C with 5% CO₂. Cells are treated with synthesized compounds at varying concentrations. Cell viability, proliferation, or specific signaling readouts are assessed. IC₅₀ or EC₅₀ values are calculated from dose-response curves.
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| Animal Protocol |
In vivo animal studies for methyl 5-bromo-2-methylbenzoate are not standard, as it is a synthetic intermediate rather than a therapeutic candidate. The compound is classified for research use only and is not intended for human or veterinary applications. Any animal studies would typically be conducted on the final drug molecules or bioactive molecules synthesized using this building block. These studies would evaluate efficacy, pharmacokinetics, and safety in appropriate animal models. The compound's primary value lies in its use as a synthetic intermediate.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for methyl 5-bromo-2-methylbenzoate is limited, as it is primarily a research reagent. The compound has a molecular weight of 229.07 g/mol and a molecular formula of C₉H₉BrO₂. It is a solid at room temperature and is stored at room temperature in a cool, dark place. As a brominated benzoate ester, it may undergo ester hydrolysis and dehalogenation. Specific ADME data is not available.
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| Toxicity/Toxicokinetics |
Methyl 5-bromo-2-methylbenzoate is classified for research use only and is not intended for human or veterinary applications. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored in a dry, cool place away from incompatible materials. Acute toxicity data is not readily available in the public literature. As with all research chemicals, appropriate laboratory safety practices should be followed. No specific LD₅₀ values or detailed toxicological profiles are available in the public domain.
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| Additional Infomation |
Methyl 5-bromo-2-methylbenzoate (Methyl 5-Bromo-o-toluate, CAS 79669-50-4) is a biochemical reagent with the molecular formula C₉H₉BrO₂. It is an organic chemical synthesis and pharmaceutical intermediate used in the synthesis of drug molecules and bioactive molecules. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. It is available from multiple commercial suppliers.
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| Molecular Formula |
C9H9BRO2
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| Molecular Weight |
229.07
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| Exact Mass |
227.978
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| CAS # |
79669-50-4
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| PubChem CID |
316201
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
258.9±20.0 °C at 760 mmHg
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| Flash Point |
110.4±21.8 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.545
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| LogP |
3.34
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
12
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| Complexity |
170
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC1=C(C=C(C=C1)Br)C(=O)OC
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| InChi Key |
FDCYLMYCHALQJR-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H9BrO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,1-2H3
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| Chemical Name |
methyl 5-bromo-2-methylbenzoate
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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 | 4.3655 mL | 21.8274 mL | 43.6548 mL | |
| 5 mM | 0.8731 mL | 4.3655 mL | 8.7310 mL | |
| 10 mM | 0.4365 mL | 2.1827 mL | 4.3655 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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