C(C1C%3dCNC%3d1C)%3dO)
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| Other Sizes |
| Targets |
2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester does not have a well-defined pharmacological target as it is a chemical intermediate rather than a therapeutic agent. However, pyrrole derivatives in general are known to interact with a variety of biological targets due to their ability to engage in π-π stacking, hydrogen bonding, and hydrophobic interactions with proteins. The compound's biological activity, when incorporated into larger drug molecules, depends on the final pharmacophore and its specific interactions with target receptors or enzymes.
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| ln Vitro |
As a synthetic intermediate, 2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester itself is not typically evaluated for direct in vitro biological activity. However, pyrrole derivatives have been investigated for various biological activities including anti-inflammatory, antimicrobial, and anticancer properties. When used as a building block in drug synthesis, the resulting pharmaceutical compounds demonstrate the relevant in vitro activities based on their specific molecular targets.
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| ln Vivo |
In vivo activity data for 2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester are not applicable as it is a chemical intermediate rather than a therapeutic agent. The compound is not administered to living organisms for pharmacological evaluation. Its role is in the synthesis of active pharmaceutical ingredients (APIs) that subsequently undergo in vivo testing.
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| Enzyme Assay |
The non-cellular assay for 2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester involves standard chemical characterization to confirm its identity and purity. Key analytical techniques include HPLC (with typical purity specifications of 99.91%), NMR spectroscopy to confirm structure, and mass spectrometry for molecular weight verification. The compound's suitability as a pharmaceutical intermediate is assessed by these quality control parameters.
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| Cell Assay |
In vitro cell-based assays are not applicable for 2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester as it is a chemical intermediate rather than a biologically active compound. It is not used in cell culture or pharmacological studies. The compound is intended for organic synthesis applications only.
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| Animal Protocol |
In vivo animal study protocols are not applicable for 2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester as it is not a therapeutic agent. No animal studies have been reported for this compound. Its applications are exclusively in organic synthesis and pharmaceutical intermediate production.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester are not characterized as it is not a therapeutic agent. The compound is a solid at room temperature with a molecular weight of 153.18 g/mol and is soluble in organic solvents. It is not intended for administration to living organisms.
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| Toxicity/Toxicokinetics |
Toxicological data for 2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester are limited. As a research chemical and pharmaceutical intermediate, standard safety precautions should be observed during handling. The compound is intended for research purposes only and not for human therapeutic use. No specific toxicity data are available.
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| Additional Infomation |
2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester (CAS# 936-12-9) is a heterocyclic compound used as a versatile synthetic building block in pharmaceutical development, agrochemical development, and specialty materials science. It plays a crucial role in developing drugs targeting neurological disorders. The compound is also known as ethyl 2-methyl-1H-pyrrole-3-carboxylate. It is not a therapeutic drug and has no clinical trial or marketing authorization status.
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| Molecular Formula |
C8H11NO2
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|---|---|
| Molecular Weight |
153.178442239761
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| Exact Mass |
153.079
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| CAS # |
936-12-9
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| PubChem CID |
136747
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| Appearance |
Typically exists as solids at room temperature
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
289.7±20.0 °C at 760 mmHg
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| Flash Point |
129.0±21.8 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.518
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| LogP |
2.14
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
11
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| Complexity |
147
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O(CC)C(C1C=CNC=1C)=O
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| InChi Key |
DJDPDVJJTIGJTE-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H11NO2/c1-3-11-8(10)7-4-5-9-6(7)2/h4-5,9H,3H2,1-2H3
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| Chemical Name |
ethyl 2-methyl-1H-pyrrole-3-carboxylate
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| HS Tariff Code |
2934.99.9049
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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 | 6.5283 mL | 32.6413 mL | 65.2827 mL | |
| 5 mM | 1.3057 mL | 6.5283 mL | 13.0565 mL | |
| 10 mM | 0.6528 mL | 3.2641 mL | 6.5283 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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