| Size | Price | Stock | Qty |
|---|---|---|---|
| 50g |
|
||
| 100g |
|
||
| Other Sizes |
| Targets |
Methyl 4-bromo-1H-pyrrole-2-carboxylate is used as a building block for the synthesis of melanin-concentrating hormone receptor 1 (MCH-R1) antagonists. MCH-R1 is a G protein-coupled receptor involved in the regulation of feeding behavior and energy homeostasis, making it a target for the treatment of obesity. The compound's unique structure may impart specific biological activities.
|
|---|---|
| ln Vitro |
In vitro, methyl 4-bromo-1H-pyrrole-2-carboxylate is primarily used as a chemical reagent and synthetic intermediate. It is used to synthesize potent MCH-R1 antagonists based on pyrazolopiperazinone. The compound is typically used in synthetic organic chemistry, particularly in the development of pharmaceuticals and agrochemicals, due to its ability to serve as a building block for more complex molecules.
|
| ln Vivo |
In vivo data for methyl 4-bromo-1H-pyrrole-2-carboxylate as a therapeutic agent are limited. The compound is a synthetic intermediate used in the development of MCH-R1 antagonists and other pharmaceuticals. Its in vivo relevance is primarily indirect, through the biological activities of the final pharmaceutical compounds derived from its pyrrole scaffold. Specific in vivo efficacy and pharmacokinetic data for the parent compound are not well-documented.
|
| Enzyme Assay |
For in vitro chemical synthesis, methyl 4-bromo-1H-pyrrole-2-carboxylate is used as a building block for the synthesis of MCH-R1 antagonists and other bioactive compounds. Standard protocols involve reacting the brominated pyrrole with appropriate coupling partners in palladium-catalyzed cross-coupling reactions. The compound's bromine atom provides a handle for introducing various substituents through Suzuki-Miyaura or other cross-coupling reactions.
|
| Cell Assay |
For in vitro cell-based experiments, methyl 4-bromo-1H-pyrrole-2-carboxylate is used as an intermediate in the synthesis of compounds that are tested in cell viability, proliferation, and cytotoxicity assays. The compound itself is not typically evaluated in cell-based assays. Standard cell culture protocols for test compounds synthesized from this intermediate involve dissolving the final product in DMSO and diluting to working concentrations in appropriate cell culture medium.
|
| Animal Protocol |
In vivo animal studies using methyl 4-bromo-1H-pyrrole-2-carboxylate are conducted on the final drug compounds synthesized from it, not on the intermediate itself. For MCH-R1 antagonists derived from this building block, efficacy studies would typically be performed in mouse models of obesity. Standard in vivo protocols involve administration to rodents via oral gavage or intraperitoneal injection, with measurement of food intake, body weight, and metabolic parameters.
|
| ADME/Pharmacokinetics |
Pharmacokinetic properties of methyl 4-bromo-1H-pyrrole-2-carboxylate as a standalone compound are not characterized in the literature. The compound has a molecular weight of 204.02 g/mol, which is favorable for oral bioavailability. The bromine atom may influence metabolic stability and lipophilicity. Empirical pharmacokinetic data are not available for this intermediate compound.
|
| Toxicity/Toxicokinetics |
Methyl 4-bromo-1H-pyrrole-2-carboxylate is a research chemical and should be handled with appropriate laboratory safety precautions. As a halogenated compound, it may cause skin and eye irritation. The compound is for research use only and not for human therapeutic or diagnostic applications. Specific LD₅₀ values, acute toxicity classifications, and chronic toxicity data are not available in the public literature. Standard safety practices include the use of personal protective equipment and working in a fume hood.
|
| Additional Infomation |
Methyl 4-bromo-1H-pyrrole-2-carboxylate (Methyl 4-bromopyrrole-2-carboxylate, CAS 934-05-4) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are as a synthetic intermediate for the synthesis of MCH-R1 antagonists and other pharmaceuticals and agrochemicals. The compound is a marine-derived natural product. No clinical trials or approved indications exist.
|
| Molecular Formula |
C6H6BRNO2
|
|---|---|
| Molecular Weight |
204.02
|
| Exact Mass |
202.958
|
| CAS # |
934-05-4
|
| PubChem CID |
2763594
|
| Appearance |
Off-white to light brown solid powder
|
| Density |
1.7±0.1 g/cm3
|
| Boiling Point |
290.5±20.0 °C at 760 mmHg
|
| Melting Point |
100-101ºC
|
| Flash Point |
129.5±21.8 °C
|
| Vapour Pressure |
0.0±0.6 mmHg at 25°C
|
| Index of Refraction |
1.573
|
| LogP |
1.88
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
2
|
| Heavy Atom Count |
10
|
| Complexity |
140
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
BrC1=CNC(C(=O)OC)=C1
|
| InChi Key |
ZXFCRVGOHJHZNF-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C6H6BrNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
|
| Chemical Name |
methyl 4-bromo-1H-pyrrole-2-carboxylate
|
| 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 |
| 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 | 4.9015 mL | 24.5074 mL | 49.0148 mL | |
| 5 mM | 0.9803 mL | 4.9015 mL | 9.8030 mL | |
| 10 mM | 0.4901 mL | 2.4507 mL | 4.9015 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
