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| Targets |
Methyl 4-amino-3-methylbenzoate does not have a defined pharmacological target as it is a synthetic intermediate and fragment molecule. The compound is used in the synthesis of neuroprotective hydrazides used in the treatment of Alzheimer's disease. It is also used in the research and development of diphenylamine-based retinoids and as an intermediate for the drug telmisartan. The compound serves as a versatile scaffold for constructing new molecules.
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| ln Vitro |
No direct in vitro pharmacological activity data are available for Methyl 4-amino-3-methylbenzoate as it is a synthetic intermediate. In research settings, the compound is used as a building block for synthesizing libraries of compounds that are subsequently screened for biological activity. Its activity is assessed in terms of synthetic utility and reactivity rather than direct biological activity. The compound can be used to synthesize 4-azido-3-methylbenzoic acid and in photoredox catalysis.
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| ln Vivo |
No specific in vivo pharmacological activity data have been documented for Methyl 4-amino-3-methylbenzoate as it is not a therapeutic agent. The compound is used in chemical synthesis and is not administered directly to animals. Its derivatives, including neuroprotective hydrazides for Alzheimer's treatment, may be evaluated in animal models. The compound is handled in chemistry laboratories for organic synthesis applications.
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| Enzyme Assay |
For non-cellular assays, Methyl 4-amino-3-methylbenzoate is characterized by standard analytical techniques including NMR, HPLC, and mass spectrometry to confirm identity and purity. The compound can be evaluated as a substrate in various organic reactions including esterification, amidation, and coupling reactions. Typical protocols involve dissolving the compound in appropriate solvents and analyzing reaction products by chromatographic methods. Purity: ≥99%. Melting point: 116°C.
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| Cell Assay |
For in vitro cell-based studies, Methyl 4-amino-3-methylbenzoate is not typically used as a direct test compound. The compound is used as a building block for synthesizing biologically active molecules that are subsequently tested in cell-based assays. If handled in a biological laboratory context, standard safety precautions should be taken. The compound should be stored in a cool, dry place protected from light and moisture.
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| Animal Protocol |
For in vivo animal studies, Methyl 4-amino-3-methylbenzoate can be formulated using standard injection vehicles. The compound is a solid at room temperature. Dosing solutions should be freshly prepared and administered according to specific protocols with appropriate control groups. Standard handling procedures for anilines and esters should be followed.
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| ADME/Pharmacokinetics |
Methyl 4-amino-3-methylbenzoate has a molecular weight of 165.19 and molecular formula C9H11NO2. It appears as a white crystalline powder with a melting point of 116°C. Purity: ≥99%. Storage: keep in a cool, dry place protected from light and moisture. The compound is a solid at room temperature. Solubility: soluble in common organic solvents. The compound is stable under recommended storage conditions.
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| Toxicity/Toxicokinetics |
Methyl 4-amino-3-methylbenzoate is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. Appropriate personal protective equipment including gloves and safety glasses should be worn. Specific LD50 values and detailed toxicological profiles have not been extensively reported. The compound should be handled with care as with all laboratory chemicals.
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| Additional Infomation |
Methyl 4-amino-3-methylbenzoate (CAS 18595-14-7) is also known as 4-amino-3-methylbenzoic acid methyl ester and 3-methyl-4-aminobenzoic acid methyl ester. It is used as an intermediate for the drug telmisartan, in the synthesis of neuroprotective hydrazides for Alzheimer's treatment, and in the research and development of diphenylamine-based retinoids. The compound also serves as a versatile scaffold for constructing new molecules. No clinical trials or therapeutic approvals exist for the parent compound.
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| Molecular Formula |
C9H11NO2
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| Molecular Weight |
165.19
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| Exact Mass |
165.078
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| CAS # |
18595-14-7
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| PubChem CID |
2736799
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| Appearance |
Off-white to pink solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
314.8±22.0 °C at 760 mmHg
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| Melting Point |
115-117ºC
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| Flash Point |
167.5±19.9 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.559
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| LogP |
1.87
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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 |
170
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O(C([H])([H])[H])C(C1C([H])=C([H])C(=C(C([H])([H])[H])C=1[H])N([H])[H])=O
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| InChi Key |
ZHIPSMIKSRYZFV-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H11NO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,10H2,1-2H3
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| Chemical Name |
methyl 4-amino-3-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 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 | 6.0536 mL | 30.2682 mL | 60.5364 mL | |
| 5 mM | 1.2107 mL | 6.0536 mL | 12.1073 mL | |
| 10 mM | 0.6054 mL | 3.0268 mL | 6.0536 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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