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| Targets |
2-Amino-3-methoxybenzoic acid is a synthetic intermediate and natural metabolite rather than a direct pharmacological agent. As a building block, it does not have specific biological receptors as its primary targets. The compound is a metabolite of kynurenine in the tryptophan metabolism pathway. The amino and carboxylic acid groups provide handles for diverse chemical transformations, and the methoxy group influences the compound's electronic properties. The compound is used in the preparation of CDK1/cyclin B inhibitors for antitumor treatment. Its primary applications are as a synthetic intermediate for pharmaceuticals and as a biochemical research tool.
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| ln Vitro |
In vitro, 2-amino-3-methoxybenzoic acid is used as a biochemical reagent and organic compound for biomedical research. It is used in the preparation of CDK1/cyclin B inhibitors for antitumor treatment. Cellular assays are typically performed on the final compounds synthesized from this building block rather than on the building block itself. The compound's aminobenzoic acid scaffold allows for various chemical transformations, making it valuable for drug discovery and chemical synthesis. Its role as a kynurenine metabolite also makes it relevant for studying tryptophan metabolism.
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| ln Vivo |
In vivo data for 2-amino-3-methoxybenzoic acid 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, CDK1/cyclin B inhibitors synthesized using this building block have been investigated for their therapeutic potential in cancer treatment. The compound's role as a kynurenine metabolite suggests it is naturally present in biological systems. Specific in vivo data for therapeutic applications is not available in the public literature.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for 2-amino-3-methoxybenzoic acid are not typically performed, as it is primarily a synthetic intermediate. The compound is used as a building block in the synthesis of CDK1/cyclin B inhibitors. A typical assay involves using the compound in chemical reactions, such as amidation or coupling, to prepare final compounds. The compound is dissolved in organic solvents such as DMSO or ethanol. The resulting products can be evaluated for biological activity. Kinase inhibition assays for CDK1/cyclin B can be performed on the final synthesized compounds. IC₅₀ values are calculated from dose-response curves.
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| Cell Assay |
Cellular assays for 2-amino-3-methoxybenzoic acid derivatives typically evaluate CDK1/cyclin B inhibitory activity. A standard protocol involves culturing cancer cell lines in growth medium at 37°C with 5% CO₂. Cells are treated with synthesized compounds at varying concentrations for 24-72 hours. Cell viability is assessed using MTT or similar assays. CDK1/cyclin B inhibition is evaluated by measuring phosphorylation of downstream targets or cell cycle analysis by flow cytometry. IC₅₀ values are calculated from dose-response curves.
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| Animal Protocol |
In vivo animal studies for 2-amino-3-methoxybenzoic acid 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 CDK1/cyclin B inhibitors synthesized using this building block. These studies would evaluate efficacy in tumor models, pharmacokinetics, and safety. The compound's primary value lies in its use as a synthetic intermediate.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 2-amino-3-methoxybenzoic acid is limited, as it is primarily a research reagent. The compound has a molecular weight of 167.16 g/mol and a molecular formula of C₈H₉NO₃. It is a solid at room temperature. As an aminobenzoic acid, it may undergo metabolic conjugation (glucuronidation, sulfation) and oxidation. Specific ADME data is not available. The compound is stored in a dry, cool place.
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| Toxicity/Toxicokinetics |
2-Amino-3-methoxybenzoic acid 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 are available in the public domain.
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| Additional Infomation |
3-Methoxy-annaminobenzoic acid is an aminobenzoic acid, a derivative of annaminobenzoic acid in which the hydrogen atom at the 3-position is replaced by a methoxy group. It is a metabolite of kynurenine and plays a metabolic role in mammals. It belongs to the benzoic acid and aminobenzoic acid classes, is functionally related to annaminobenzoic acid, and is the conjugate acid of 3-methoxy-annaminobenzoic acid ester.
2-Amino-3-methoxybenzoic acid (3-Methoxyanthranilic acid, CAS 3177-80-8) is a biochemical reagent with the molecular formula C₈H₉NO₃ and a molecular weight of 167.16 g/mol. It is a metabolite of kynurenine and is used in the preparation of CDK1/cyclin B inhibitors for antitumor treatment. The compound is classified as a research-use-only reagent and is available from multiple commercial suppliers. |
| Molecular Formula |
C8H9NO3
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|---|---|
| Molecular Weight |
167.16
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| Exact Mass |
167.058
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| CAS # |
3177-80-8
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| PubChem CID |
255720
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
333.9±27.0 °C at 760 mmHg
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| Melting Point |
169-170 °C(lit.)
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| Flash Point |
155.8±23.7 °C
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| Vapour Pressure |
0.0±0.8 mmHg at 25°C
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| Index of Refraction |
1.604
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| LogP |
1.58
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
12
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| Complexity |
172
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| Defined Atom Stereocenter Count |
0
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| SMILES |
COC1=CC=CC(=C1N)C(=O)O
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| InChi Key |
SXOPCLUOUFQBJV-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
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| Chemical Name |
2-amino-3-methoxybenzoic 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 | 5.9823 mL | 29.9115 mL | 59.8229 mL | |
| 5 mM | 1.1965 mL | 5.9823 mL | 11.9646 mL | |
| 10 mM | 0.5982 mL | 2.9911 mL | 5.9823 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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