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| Other Sizes |
| Targets |
4′-tert-Butylacetophenone has been shown to have anticancer activity in vitro and in vivo, as well as antiviral activity against human pathogens. The compound is used to synthesize a variety of derivatives with potential biological activities. It is a medical intermediate and starting material for pharmaceutical synthesis.
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| ln Vitro |
4'-tert-Butylacetophenone is employed as an intermediary in pharmaceuticals.
In vitro, 4′-tert-butylacetophenone is primarily used as a chemical reagent and synthetic intermediate. It has been shown to have anticancer activity in vitro. The compound is used as a medical intermediate and starting material in the synthesis of various pharmaceuticals, agrochemicals, and fragrances. Its derivatives may exhibit diverse biological activities. |
| ln Vivo |
In vivo, 4′-tert-butylacetophenone has been shown to have anticancer activity, as well as antiviral activity against human pathogens. Specific in vivo pharmacokinetic and pharmacodynamic data for the compound are not well-documented. Its in vivo relevance is primarily through its use as an intermediate for the synthesis of pharmaceuticals and agrochemicals.
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| Enzyme Assay |
For in vitro cell-based experiments, 4′-tert-butylacetophenone can be evaluated for anticancer activity against cancer cell lines. Cells are seeded in 96-well plates and treated with the compound at various concentrations (typically 0.1-100 µM) for 24-72 hours. Cell viability is assessed using MTT or resazurin-based assays. Antiviral activity can be assessed using plaque reduction assays against human pathogens.
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| Cell Assay |
For in vitro cell-based experiments, the compound can also be used in the synthesis of derivatives that are subsequently tested 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.
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| Animal Protocol |
In vivo animal studies using 4′-tert-butylacetophenone are conducted on the final drug compounds synthesized from it, not on the intermediate itself. For anticancer and antiviral agents derived from this building block, efficacy studies would typically be performed in mouse models of cancer or viral infection. Standard in vivo protocols involve administration to rodents via oral gavage or intraperitoneal injection.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 4′-tert-butylacetophenone are not extensively characterized. The compound has a molecular weight of 176.25 g/mol, which is favorable for oral bioavailability. The tert-butyl group may influence lipophilicity and metabolic stability. As a ketone, it may be subject to metabolic reduction. Empirical pharmacokinetic data are not available in the public literature.
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| Toxicity/Toxicokinetics |
4′-tert-Butylacetophenone is a research chemical and should be handled with appropriate laboratory safety precautions. As an organic 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.
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| Additional Infomation |
4′-tert-Butylacetophenone (4-tert-Butylacetophenone, CAS 943-27-1) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are as a medical intermediate and starting material for the synthesis of pharmaceuticals, agrochemicals, and fragrances. The compound shows anticancer and antiviral activities. No clinical trials or approved indications exist.
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| Molecular Formula |
C12H16O
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|---|---|
| Molecular Weight |
176.25
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| Exact Mass |
176.12
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| CAS # |
943-27-1
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| Related CAS # |
4′-tert-Butylacetophenone; 943-27-1
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| PubChem CID |
13669
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| Appearance |
Colorless to light yellow liquid（Density：0.964 g/cm3）
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| Density |
0.9±0.1 g/cm3
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| Boiling Point |
253.1±0.0 °C at 760 mmHg
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| Melting Point |
17-18 °C (dimorphic)(lit.)
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| Flash Point |
30.0±0.0 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.494
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| LogP |
3.35
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
13
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| Complexity |
180
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(C)C1C=CC(C(C)(C)C)=CC=1
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| InChi Key |
UYFJYGWNYQCHOB-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3
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| Chemical Name |
1-(4-tert-butylphenyl)ethanone
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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 (~567.4 mM; with ultrasonication)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.18 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 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 DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and 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 (14.18 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 DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (14.18 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), Suspended solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.6738 mL | 28.3688 mL | 56.7376 mL | |
| 5 mM | 1.1348 mL | 5.6738 mL | 11.3475 mL | |
| 10 mM | 0.5674 mL | 2.8369 mL | 5.6738 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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