| Size | Price | Stock | Qty |
|---|---|---|---|
| 25g |
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| Other Sizes |
| Targets |
3-Acetylthiophene does not have a defined biological target as it is a chemical intermediate rather than a pharmacologically active drug. Its role in pharmaceutical synthesis is to serve as a building block for the construction of thiophene-containing drug candidates. Thiophene is a privileged scaffold in medicinal chemistry, found in numerous approved drugs including anti-inflammatory, antimicrobial, and anticancer agents. The acetyl group provides a handle for further functionalization. The compound itself is not evaluated for biological activity against specific targets. Its interactions with biological systems, if any, would be non-specific and not therapeutically relevant.
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| ln Vitro |
As a chemical intermediate, 3-acetylthiophene exhibits no intrinsic pharmacological activity in vitro. Its utility lies in its use as a precursor for the synthesis of more complex molecules. In medicinal chemistry, thiophene derivatives are synthesized from 3-acetylthiophene and screened for biological activities such as antimicrobial, anti-inflammatory, anticancer, and CNS activity. The compound itself is not tested in cell-based assays for pharmacological effects. Its value is in providing a thiophene core that can be elaborated into drug-like compounds through various chemical transformations including condensation, halogenation, and cross-coupling reactions.
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| ln Vivo |
3-Acetylthiophene does not exhibit in vivo biological activity as it is not a therapeutic agent. The compound is used exclusively as a chemical intermediate in the synthesis of pharmaceuticals, flavors, and agrochemicals. Any in vivo effects would be associated with the final products synthesized from this intermediate, not with the intermediate itself. The compound is not administered to animals in pharmacological studies and has no known physiological effects. Its role is strictly chemical—providing a versatile thiophene building block for the construction of complex molecules with diverse applications.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays are not performed with 3-acetylthiophene as it is not a biologically active test compound. Standard characterization protocols for this reagent include nuclear magnetic resonance (¹H NMR, ¹³C NMR) and mass spectrometry to confirm structure and purity. Melting point determination (59-62°C) and gas chromatography are used for quality control. For synthetic applications, typical reactions involve condensation of the acetyl group with aldehydes or amines to form chalcones, imines, or other derivatives. The resulting compounds are then evaluated for biological activity in appropriate assays.
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| Cell Assay |
Cell-based experiments are not conducted with 3-acetylthiophene itself, as it is a chemical reagent rather than a test compound for biological activity. When the compound is used to synthesize drug candidates, those products may be tested in cell culture using standard protocols. Typically, final compounds are dissolved in DMSO and diluted in culture medium to achieve desired concentrations (typically 0.1-100 µM). Cells are incubated for 24-72 hours, and effects on cell viability, proliferation, or specific signaling pathways are measured using appropriate assays such as MTT, flow cytometry, or reporter gene assays. The intermediate itself is not evaluated in cellular systems.
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| Animal Protocol |
In vivo animal studies are not conducted with 3-acetylthiophene, as it is a research reagent for chemical synthesis. When the compound is used to synthesize drug candidates, those final products undergo standard preclinical evaluation. Typical protocols for drug candidates include pharmacokinetic studies in rodents (oral or intravenous administration, blood sampling for LC-MS/MS analysis), efficacy studies in disease models, and toxicology studies (acute and repeated-dose toxicity, histopathology). These studies evaluate the safety and efficacy of the final drug molecules, not the synthetic intermediate used in their preparation.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 3-acetylthiophene are not characterized as it is not a drug substance. Based on its physicochemical properties (molecular weight 126.18, logP approximately 1.5, moderate water solubility), the compound would be expected to have moderate oral bioavailability if administered. It would likely undergo metabolism via cytochrome P450-mediated oxidation, with the acetyl group potentially being reduced or oxidized. However, the compound is not intended for human exposure and has not been evaluated in formal pharmacokinetic studies. For drug candidates synthesized from this intermediate, pharmacokinetic properties are determined as part of the drug development process.
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| Toxicity/Toxicokinetics |
Toxicological data for 3-acetylthiophene are limited as it is a research reagent. Standard laboratory safety precautions should be followed when handling this compound, including the use of gloves, safety glasses, and working in a fume hood. The compound may be a skin and eye irritant. No acute toxicity data are available. The compound is not intended for drug, household, or other uses. It should be stored in a cool, dry place away from light and moisture. The compound is combustible and should be kept away from sources of ignition.
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| Additional Infomation |
3-Acetylthiophene is an aromatic ketone. It has been reported that Arabica coffee contains 3-acetylthiophene, and relevant data is available for reference.
3-Acetylthiophene is widely used as a building block in the synthesis of pharmaceuticals, agrochemicals, and flavors. Thiophene-containing compounds exhibit diverse biological activities, making this intermediate valuable in drug discovery. The compound is used in the preparation of heterocyclic compounds with potential antimicrobial, anti-inflammatory, and anticancer properties. It is also used in the synthesis of specialty chemicals and functional materials. 3-Acetylthiophene has not undergone clinical trials and is not approved as a pharmaceutical. Its mechanism of action is chemical—serving as a precursor for the synthesis of biologically active thiophene derivatives. The compound is also known as 1-(thiophen-3-yl)ethanone. |
| Molecular Formula |
C6H6OS
|
|---|---|
| Molecular Weight |
126.18
|
| Exact Mass |
126.013
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| CAS # |
1468-83-3
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| PubChem CID |
15116
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| Appearance |
White to yellow solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
190.5±13.0 °C at 760 mmHg
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| Melting Point |
61 - 62 °C
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| Flash Point |
69.0±19.8 °C
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| Vapour Pressure |
0.5±0.4 mmHg at 25°C
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| Index of Refraction |
1.540
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| LogP |
1.44
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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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=CSC=C1
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| InChi Key |
RNIDWJDZNNVFDY-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
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| Chemical Name |
1-thiophen-3-ylethanone
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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) |
DMSO: 100 mg/mL (792.52 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (19.81 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 (19.81 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 (19.81 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 | 7.9252 mL | 39.6259 mL | 79.2519 mL | |
| 5 mM | 1.5850 mL | 7.9252 mL | 15.8504 mL | |
| 10 mM | 0.7925 mL | 3.9626 mL | 7.9252 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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