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| Targets |
Methyl 2-amino-5-chlorobenzoate has been used as a reactant for the preparation of bacterial RNA polymerase inhibitors. Research indicates that the compound exhibits notable biological activities, including antimicrobial and anticancer properties. As a fragment molecule, it serves as an important scaffold for molecular linking, expansion, and modification, providing a structural basis for the design and screening of novel drug candidates. The compound's primary targets are believed to include bacterial RNA polymerase and other microbial targets.
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| ln Vitro |
In vitro, methyl 2-amino-5-chlorobenzoate has demonstrated antimicrobial and anticancer properties. The compound is used as a building block in the synthesis of bacterial RNA polymerase inhibitors. Its activity against microbial targets makes it valuable for studying antimicrobial mechanisms and developing new therapeutic agents. The compound's chemical versatility allows for various transformations, making it a valuable starting material for a diverse range of compounds. Cellular assays typically evaluate its antimicrobial or anticancer effects. The compound is also used in pharmaceutical development and agrochemical synthesis.
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| ln Vivo |
In vivo data for methyl 2-amino-5-chlorobenzoate 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 applications. However, pharmaceutical compounds synthesized using this building block have been investigated for their therapeutic potential. The compound's utility as a precursor to bacterial RNA polymerase inhibitors suggests potential for in vivo efficacy when incorporated into drug molecules. Specific in vivo data for the parent compound is not available in the public literature.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for methyl 2-amino-5-chlorobenzoate typically evaluate its activity as a building block for enzyme inhibitors. A standard protocol involves using the compound as a reactant in the synthesis of bacterial RNA polymerase inhibitors. The compound is typically dissolved in organic solvents such as DMSO or ethanol and used in chemical reactions at various concentrations. Enzyme inhibition assays with purified RNA polymerase can be performed to evaluate the activity of the final synthesized compounds. IC₅₀ values are calculated from dose-response curves. The compound's chemical properties allow for a variety of transformations.
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| Cell Assay |
Cellular assays for methyl 2-amino-5-chlorobenzoate typically evaluate its antimicrobial and anticancer properties. A standard protocol involves culturing bacterial strains (e.g., E. coli, S. aureus) or cancer cell lines in appropriate growth medium at 37°C. Cells are treated with varying concentrations of the compound (typically 1-100 μg/mL) for 24-48 hours. Antimicrobial activity is assessed by measuring minimum inhibitory concentration (MIC) or zone of inhibition. Anticancer activity is evaluated using MTT or SRB assays. IC₅₀ or MIC values are calculated from dose-response curves. The compound's activity against bacterial RNA polymerase can also be evaluated in cell-based assays.
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| Animal Protocol |
In vivo animal studies for methyl 2-amino-5-chlorobenzoate are not standard, as it is a research reagent 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 involving this compound would typically be conducted on the final pharmaceutical products synthesized using this building block rather than on the building block itself. The compound's primary value lies in its use as a synthetic intermediate for preparing compounds that may subsequently be evaluated in animal models.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for methyl 2-amino-5-chlorobenzoate is limited, as it is primarily a research reagent. The compound is a white to grayish crystalline powder with a molecular weight of approximately 185.61 g/mol. It is stored as a solid at room temperature. As a benzoate ester, the compound may undergo hydrolysis to the corresponding acid in biological systems. The compound's chemical properties allow for various transformations. Specific ADME data is not available in the public literature.
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| Toxicity/Toxicokinetics |
Toxicological data for methyl 2-amino-5-chlorobenzoate is limited, as it is primarily a research reagent. The compound 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 2-amino-5-chlorobenzoate (CAS 5202-89-1) is a biochemical reagent with the molecular formula C₈H₈ClNO₂. It is a useful pharmaceutical intermediate and building block used as a reactant for the preparation of bacterial RNA polymerase inhibitors. The compound exhibits antimicrobial and anticancer properties. It is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. The compound is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not a therapeutic agent. Its applications are limited to research and chemical synthesis.
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| Molecular Formula |
C8H8CLNO2
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| Molecular Weight |
185.61
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| Exact Mass |
185.024
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| CAS # |
5202-89-1
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| PubChem CID |
78878
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| Appearance |
Off-white to gray solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
293.9±20.0 °C at 760 mmHg
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| Melting Point |
66-68 °C(lit.)
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| Flash Point |
131.5±21.8 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.581
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| LogP |
2.92
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
12
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| Complexity |
174
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=C(Cl)C=CC(=C1C(OC)=O)N
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| InChi Key |
IGHVUURTQGBABT-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H8ClNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
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| Chemical Name |
methyl 2-amino-5-chlorobenzoate
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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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | 5.3876 mL | 26.9382 mL | 53.8764 mL | |
| 5 mM | 1.0775 mL | 5.3876 mL | 10.7753 mL | |
| 10 mM | 0.5388 mL | 2.6938 mL | 5.3876 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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