| Size | Price | Stock | Qty |
|---|---|---|---|
| 10g |
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| Other Sizes |
| Targets |
The primary targets of 2-Acetylpyrrole are related to its role as a flavor compound and chemical intermediate. As a product of the Maillard reaction, it is associated with food flavor development and may interact with olfactory receptors. The compound has been used in the synthesis of 2-acetyl-1-pyrroline, which is a key aroma compound in foods such as fragrant rice and bread. Its diverse biological activities have garnered attention. As an intermediate, 2-Acetylpyrrole can be used to synthesize compounds with various pharmaceutical targets. The compound's pyrrole ring structure allows for interactions with various biological molecules through hydrogen bonding and π-π stacking interactions.
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| ln Vitro |
In vitro studies of 2-Acetylpyrrole have focused primarily on its role as a flavor compound and chemical intermediate. The compound is a product of model browning systems and has been isolated as a major flavor component of many foods. It has been used in the synthesis of 2-acetyl-1-pyrroline. As a nitrogen-containing heterocyclic compound, it has been studied for its diverse biological activities. The compound's presence in coffee, tea, and dairy products has been characterized through analytical chemistry studies. Its role as an intermediate in pharmaceutical synthesis indicates potential for in vitro evaluation of its derivatives. These in vitro studies provide foundational data for understanding the compound's properties and applications.
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| ln Vivo |
In vivo studies of 2-Acetylpyrrole are limited, as the compound is primarily used as a flavor compound and chemical intermediate. It is a product of the Maillard browning reaction that occurs during food processing and cooking. The compound is consumed as part of the diet through various foods including coffee, tea, and dairy products. Its metabolism in vivo would follow standard pathways for heterocyclic compounds. The compound has been used in the synthesis of 2-acetyl-1-pyrroline, which is an important aroma compound in foods. Further research is needed to fully characterize its in vivo pharmacokinetic and pharmacodynamic properties.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for 2-Acetylpyrrole typically involve testing its interactions with olfactory receptors given its role as a flavor compound. Receptor binding studies may utilize cell-based assays expressing olfactory receptors to measure activation by the compound. For its use as a chemical intermediate, the compound's reactivity and stability are characterized using analytical chemistry methods such as nuclear magnetic resonance spectroscopy, infrared spectroscopy, and mass spectrometry. The compound's Maillard reaction products are studied using model browning systems. For synthesis applications, the compound's ability to participate in various chemical reactions is evaluated. All assays are performed with appropriate controls and standardized protocols to ensure reproducibility of results.
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| Cell Assay |
In vitro cell-based assays for 2-Acetylpyrrole are limited, as the compound is primarily used as a flavor compound and chemical intermediate. Its diverse biological activities have been studied in various cell-based systems. For flavor research, sensory evaluation panels are employed to assess the compound's olfactory properties. For its use as an intermediate, the compound's effects on cells may be evaluated in the context of its derivatives. Cell viability and cytotoxicity assays may be performed using relevant cell lines. All experiments are performed with appropriate controls to ensure statistical reliability. Comprehensive cell-based studies specifically targeting 2-Acetylpyrrole as a direct pharmacological agent are not well documented in the available literature.
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| Animal Protocol |
In vivo animal experiments for 2-Acetylpyrrole are primarily conducted in the context of food safety evaluation, as the compound is consumed as a flavor component in various foods. Animals are administered the compound through dietary supplementation at levels relevant to human exposure. Parameters assessed include body weight, food consumption, general health, and clinical observations. Blood and tissue samples are collected for biochemical analysis and histopathological examination. The compound's metabolism and elimination are studied using radiolabeled or analytical methods. Control groups receiving diet without the compound are included for comparison. All procedures must comply with institutional animal care and use committee guidelines. Comprehensive in vivo pharmacological studies are not well documented as the compound is not considered a direct therapeutic agent.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of 2-Acetylpyrrole reflect its nature as a small heterocyclic compound. It has a molecular weight of 109.13 and a relative density of 1.099 g/cm³. The compound is a product of the Maillard browning reaction and is consumed as part of the diet. Its small size and moderate lipophilicity suggest it can be absorbed through the gastrointestinal tract. The compound is metabolized through standard xenobiotic pathways in the liver. It is stored as a powder at -20°C for up to 3 years or in solvent at -80°C for 1 year. Complete pharmacokinetic profiling including half-life, clearance, and bioavailability would require further systematic studies using appropriate analytical methods such as gas chromatography-mass spectrometry.
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| Toxicity/Toxicokinetics |
The toxicity profile of 2-Acetylpyrrole has been evaluated in the context of its use as a flavor compound and its presence in foods. The compound is a natural product of the Maillard reaction and is consumed as part of the diet at low levels. At these levels, it is generally recognized as safe. However, as with all research chemicals, proper handling procedures including use of personal protective equipment are recommended when working with pure compound. The compound is not approved for human therapeutic use and is intended for research purposes only. Long-term toxicity studies would be needed to fully establish its safety profile for pharmaceutical applications. The compound's presence in foods suggests it has been evaluated for safety at dietary exposure levels.
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| References | |
| Additional Infomation |
2-Acetylpyrrole is a pyrrole with an acetyl substituent at the 2-position. It belongs to the pyrrole class of compounds and is also a methyl ketone and aromatic ketone. It has been reported to exist in Streptomyces, Gastrodia, and other organisms with relevant data.
2-Acetylpyrrole (CAS# 1072-83-9) has the molecular formula C6H7NO and a molecular weight of 109.13. The compound is a product of model browning systems and has been isolated as a major flavor component of many foods. It has been used in the synthesis of 2-acetyl-1-pyrroline. The compound is a nitrogen-containing heterocyclic compound widely present in the volatile oils of coffee, tea, dairy products, and other foods. It is also used as an intermediate in the synthesis of pharmaceuticals, fragrances, and materials. The compound has diverse biological activities. It is intended for research purposes only. |
| Molecular Formula |
C6H7NO
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|---|---|
| Molecular Weight |
109.13
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| Exact Mass |
109.052
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| CAS # |
1072-83-9
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| PubChem CID |
14079
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| Appearance |
White to off-white solid
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
220.9±13.0 °C at 760 mmHg
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| Melting Point |
90 °C
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| Flash Point |
92.4±27.3 °C
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| Vapour Pressure |
0.1±0.4 mmHg at 25°C
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| Index of Refraction |
1.531
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| LogP |
0.88
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
8
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| Complexity |
101
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC(=O)C1=CC=CN1
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| InChi Key |
IGJQUJNPMOYEJY-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
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| Chemical Name |
1-(1H-pyrrol-2-yl)ethanone
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| Synonyms |
2-Acetylpyrrole
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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) |
DMSO: 100 mg/mL (916.34 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (22.91 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (22.91 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (22.91 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 9.1634 mL | 45.8169 mL | 91.6338 mL | |
| 5 mM | 1.8327 mL | 9.1634 mL | 18.3268 mL | |
| 10 mM | 0.9163 mL | 4.5817 mL | 9.1634 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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