| Size | Price | Stock | Qty |
|---|---|---|---|
| 250g |
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| Other Sizes |
| Targets |
2-Amino-3-chlorobenzoic acid does not have a defined primary drug target as it is a synthetic intermediate rather than a therapeutic agent itself. However, derivatives synthesized from this compound have been developed to target various biological pathways. The amino and carboxylic acid functional groups allow for diverse functionalization to create molecules that interact with specific enzymes or receptors. Related halogenated benzoic acid derivatives have been investigated for antibacterial and anticancer activities through inhibition of key metabolic enzymes or disruption of cellular processes. The compound's role in pharmaceutical synthesis makes it a valuable precursor for drug discovery efforts targeting multiple disease areas.
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| ln Vitro |
As a synthetic intermediate, 2-Amino-3-chlorobenzoic acid itself is not typically evaluated for direct in vitro biological activity against specific molecular targets. The compound serves as a precursor for biologically active molecules rather than possessing intrinsic pharmacological activity. Any biological effects observed with the parent compound would be incidental and concentration-dependent, likely related to general cytotoxicity rather than specific target engagement. Its primary value in research is as a chemical building block for the synthesis of drug candidates with defined biological activities.
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| ln Vivo |
The compound itself is not typically evaluated for in vivo activity as it is a synthetic intermediate. However, drug candidates derived from 2-Amino-3-chlorobenzoic acid have been studied in various in vivo models for indications including cancer, inflammation, and infectious diseases. The in vivo pharmacological profile of the final drug molecules depends on the specific functional groups and overall structure introduced during subsequent synthetic steps. The compound's utility in medicinal chemistry lies in its ability to serve as a scaffold for the development of orally bioavailable therapeutic agents.
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| Enzyme Assay |
Cell-free enzyme assays for compounds derived from 2-Amino-3-chlorobenzoic acid typically involve measuring inhibition of target enzymes such as kinases, proteases, or metabolic enzymes. A standard protocol includes incubating the test compound with the recombinant enzyme and substrate in appropriate buffer at 37°C for a specified duration, followed by detection of product formation via spectrophotometry, fluorescence, or HPLC. IC₅₀ values are determined from dose-response curves using nonlinear regression analysis. Assays are performed in triplicate with appropriate positive controls. The compound's purity (≥96-98%) is verified by HPLC before use in synthesis.
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| Cell Assay |
Cell-based assays for evaluating compounds derived from this intermediate typically use cancer cell lines or other disease-relevant cell models. A standard protocol involves seeding cells in 96-well plates and treating with varying concentrations of the test compound for 24-72 hours. Cell viability is assessed using MTT, CCK-8, or CellTiter-Glo assays. For mechanism-of-action studies, downstream signaling pathways are analyzed by Western blotting or qPCR. The intermediate itself may be used as a negative control to confirm that observed activity is due to the final compound structure rather than the building block. Cells are cultured in appropriate media with 10% FBS at 37°C in 5% CO₂.
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| Animal Protocol |
In vivo efficacy studies for drug candidates derived from this intermediate typically employ mouse xenograft models for anticancer evaluation or rodent models of inflammation or infection for other indications. A typical protocol involves subcutaneous implantation of tumor cells or induction of disease in immunocompetent or immunocompromised mice, followed by oral or intraperitoneal administration of the test compound at various doses (e.g., 10-100 mg/kg) daily for 2-4 weeks. Disease progression is monitored through appropriate endpoints such as tumor volume measurement, biomarker analysis, or survival assessment. At study termination, tissues are collected for histopathological and pharmacokinetic analysis.
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| ADME/Pharmacokinetics |
As a synthetic intermediate rather than a drug, comprehensive pharmacokinetic data for 2-Amino-3-chlorobenzoic acid is not available. The compound's molecular weight of 171.58 g/mol and the presence of both amino and carboxylic acid groups suggest moderate polarity and aqueous solubility. For final drug molecules derived from this intermediate, ADME properties are determined by their specific chemical structures and substituents. The compound's logP and other physicochemical properties can be estimated from its structure, but actual PK parameters require empirical determination for each derivative. Metabolism typically occurs via hepatic cytochrome P450-mediated oxidation and conjugation reactions.
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| Toxicity/Toxicokinetics |
Toxicological data specific to 2-Amino-3-chlorobenzoic acid as a standalone compound is limited in publicly available literature. As with all chemical intermediates, standard laboratory safety precautions should be observed when handling this compound, including the use of personal protective equipment and working in a well-ventilated area. The final drug molecules synthesized from this intermediate undergo comprehensive toxicological evaluation including acute and repeat-dose toxicity studies in rodents and non-rodents, genotoxicity assays (Ames test, micronucleus test), and safety pharmacology assessments. The toxicity profile varies significantly depending on the final structure and should be evaluated on a case-by-case basis.
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| Additional Infomation |
2-Amino-3-chlorobenzoic acid is primarily a research chemical and synthetic intermediate rather than an approved drug. No clinical trials or regulatory approvals exist for this compound itself. It is commercially available from various chemical suppliers for research purposes only. The compound is stable under recommended storage conditions and should be handled with appropriate laboratory safety precautions. Its utility lies in the diverse range of pharmacologically active compounds that can be synthesized from this versatile building block, particularly in the fields of medicinal chemistry and drug discovery. Researchers utilize this intermediate to explore structure-activity relationships and develop novel therapeutic agents.
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| Molecular Formula |
C7H6CLNO2
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|---|---|
| Molecular Weight |
171.58
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| Exact Mass |
171.008
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| CAS # |
6388-47-2
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| PubChem CID |
80807
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| Appearance |
Off-white to gray solid powder
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| Density |
1.5±0.1 g/cm3
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| Boiling Point |
316.3±27.0 °C at 760 mmHg
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| Melting Point |
189-191 °C(lit.)
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| Flash Point |
145.1±23.7 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.649
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| LogP |
2.6
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
11
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| Complexity |
163
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1=C([H])C([H])=C([H])C(C(=O)O[H])=C1N([H])[H]
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| InChi Key |
LWUAMROXVQLJKA-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H6ClNO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11)
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| Chemical Name |
2-amino-3-chlorobenzoic 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 (582.82 mM)
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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 | 5.8282 mL | 29.1409 mL | 58.2819 mL | |
| 5 mM | 1.1656 mL | 5.8282 mL | 11.6564 mL | |
| 10 mM | 0.5828 mL | 2.9141 mL | 5.8282 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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