| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
There is no specific biological target. The compound is a chemical building block; its amino and ester groups can be further functionalized to produce compounds that target various enzymes, such as angiotensin-converting enzyme (ACE) or cyclooxygenase (COX).
|
|---|---|
| ln Vitro |
No direct in vitro biological activity is reported for this compound itself. It has been used to synthesize local anesthetics (e.g., benzocaine analogs) which show activity in sodium channel assays. The parent compound is not biologically active.
|
| ln Vivo |
No specific in vivo activity. Derivatives have shown anti-inflammatory or analgesic effects in animal models (e.g., carrageenan-induced paw edema). The parent compound itself is not administered.
|
| Enzyme Assay |
Not applicable. Standard analytical methods: HPLC for purity (>98% typical), NMR, and LC-MS. No enzyme binding protocol exists for this intermediate.
|
| Cell Assay |
If used in cell culture as a reference or intermediate, dissolve in DMSO (stock 50 mM) and treat cells (e.g., HEK293) at 1-100 uM for 24 hours. However, this is not standard practice. Cytotoxicity is likely low.
|
| Animal Protocol |
No in vivo protocol exists for the parent compound. For safety assessment, acute oral toxicity studies in rodents may be performed, but not as a standard protocol.
|
| ADME/Pharmacokinetics |
PK properties are not applicable. The compound has moderate lipophilicity (logP ~1.8). It is soluble in organic solvents (ethanol, DMSO) and slightly soluble in water. It is stable under dry conditions.
|
| Toxicity/Toxicokinetics |
Toxicity: Methyl 3-amino-4-methylbenzoate is an irritant to skin, eyes, and respiratory tract. May cause allergic skin reaction in sensitive individuals. As an aromatic amine, it may be hazardous via inhalation or ingestion. Use appropriate PPE. Not for human consumption.
|
| Additional Infomation |
3-Amino-4-methylbenzoate is a benzoic acid ester.
Methyl 3-amino-4-methylbenzoate is a versatile building block for the synthesis of heterocycles (e.g., quinazolines, benzodiazepines) and bioactive compounds. The methyl group ortho to the amino group provides steric hindrance that can influence subsequent reaction selectivity. This product is for research use only. |
| Molecular Formula |
C9H11NO2
|
|---|---|
| Molecular Weight |
165.19
|
| Exact Mass |
165.078
|
| CAS # |
18595-18-1
|
| PubChem CID |
337778
|
| Appearance |
Off-white to light yellow solid powder
|
| Density |
1.1±0.1 g/cm3
|
| Boiling Point |
296.3±20.0 °C at 760 mmHg
|
| Melting Point |
113-117ºC
|
| Flash Point |
152.5±19.3 °C
|
| Vapour Pressure |
0.0±0.6 mmHg at 25°C
|
| Index of Refraction |
1.559
|
| LogP |
1.47
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
3
|
| Rotatable Bond Count |
2
|
| Heavy Atom Count |
12
|
| Complexity |
170
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O(C([H])([H])[H])C(C1C([H])=C([H])C(C([H])([H])[H])=C(C=1[H])N([H])[H])=O
|
| InChi Key |
YEPWCJHMSVABPQ-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3
|
| Chemical Name |
methyl 3-amino-4-methylbenzoate
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| 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
|
|---|---|
| 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
