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| Targets |
3-Chloropropiophenone inhibits certain enzymes such as cytochrome P450. It has demonstrated growth-inhibitory effects on tumor cells in vitro. The compound primarily targets the respiratory system. Derivatives of 3-chloropropiophenone demonstrate significant antibacterial activity against resistant strains like MRSA and VRE. The compound may also act as an antidepressant drug, with the active enantiomer binding to serotonin receptors and inhibiting serotonin reuptake. The compound's interaction with the respiratory system is crucial for its mechanism of action.
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| ln Vitro |
3-Chloropropiophenone is a chemical with tiny molecules.
In vitro, 3-chloropropiophenone has demonstrated growth-inhibitory effects on tumor cells. It serves as a cytochrome P450 enzyme inhibitor. Derivatives of the compound show significant antibacterial activity against resistant strains such as MRSA and VRE. The compound is used as a chemical intermediate in pharmaceutical research. Cellular assays typically evaluate its enzyme inhibition, antitumor activity, or antimicrobial effects. The compound's activity against cytochrome P450 makes it valuable for studying drug metabolism. |
| ln Vivo |
In vivo data for 3-chloropropiophenone is limited, as it is primarily a research reagent and chemical intermediate. The compound is classified for research use only and is not intended for human or veterinary applications. The compound primarily targets the respiratory system. Its antidepressant activity suggests potential for therapeutic applications. Specific in vivo data for therapeutic applications is not available in the public literature.
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| Enzyme Assay |
In vitro enzyme assays for 3-chloropropiophenone typically evaluate its activity as a cytochrome P450 inhibitor. A standard assay protocol involves incubating the compound with human liver microsomes or recombinant CYP450 enzymes in appropriate buffer systems containing NADPH and a substrate. The compound is dissolved in DMSO and diluted to working concentrations (typically 0.1-100 μM). Enzyme activity is measured by quantifying substrate metabolism using HPLC or LC-MS. IC₅₀ values are calculated from dose-response curves. The compound's inhibition of specific CYP450 isoforms is determined.
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| Cell Assay |
Cellular assays for 3-chloropropiophenone typically evaluate its antitumor activity or enzyme inhibition. A standard protocol involves culturing tumor cell lines in growth medium at 37°C with 5% CO₂. Cells are treated with varying concentrations of the compound (typically 0.1-100 μM) for 24-72 hours. Cell viability is assessed using MTT, CCK-8, or SRB assays. Apoptosis and cell cycle analysis can be performed using flow cytometry. IC₅₀ values are calculated from dose-response curves. The compound's effects on cytochrome P450 activity can also be evaluated in cell-based assays.
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| Animal Protocol |
In vivo animal studies for 3-chloropropiophenone are not standard, as it is a research reagent rather than a therapeutic candidate. The compound is classified for research use only and is not intended for human or veterinary applications. Any animal studies would typically be conducted on the final pharmaceutical products synthesized using this building block rather than on the building block itself. The compound's primary value lies in its use as a synthetic intermediate.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 3-chloropropiophenone is limited, as it is primarily a research reagent. The compound has a molecular weight of 168.62 g/mol. It is stored as a solid at room temperature. As a chloropropiophenone, the compound may undergo metabolic reduction of the ketone and oxidative dechlorination. The compound's interaction with cytochrome P450 suggests it may affect its own metabolism. Specific ADME data is not available in the public literature.
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| Toxicity/Toxicokinetics |
Toxicological data for 3-chloropropiophenone is limited, as it is primarily a research reagent. The compound is classified for research use only and is not intended for human or veterinary applications. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored in a dry, cool place away from incompatible materials. Acute toxicity data is not readily available in the public literature. As with all research chemicals, appropriate laboratory safety practices should be followed. No specific LD₅₀ values or detailed toxicological profiles are available in the public domain.
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| Additional Infomation |
3-Chloropropiophenone is an organochlorine compound. (See first source for structure.)
3-Chloropropiophenone (CPP, CAS 936-59-4) is a biochemical reagent with a molecular weight of 168.62 g/mol. It inhibits cytochrome P450 enzymes and has demonstrated antitumor activity. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. It is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not a therapeutic agent. Its applications are limited to research and chemical synthesis. |
| Molecular Formula |
C9H9CLO
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|---|---|
| Molecular Weight |
168.62
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| Exact Mass |
168.034
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| CAS # |
936-59-4
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| PubChem CID |
70295
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
263.3±23.0 °C at 760 mmHg
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| Melting Point |
48-50 °C(lit.)
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| Flash Point |
127.0±13.7 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.527
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| LogP |
2.23
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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 |
3
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| Heavy Atom Count |
11
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| Complexity |
128
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC=C(C=C1)C(=O)CCCl
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| InChi Key |
KTJRGPZVSKWRTJ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
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| Chemical Name |
3-chloro-1-phenylpropan-1-one
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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) |
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 | 5.9305 mL | 29.6525 mL | 59.3049 mL | |
| 5 mM | 1.1861 mL | 5.9305 mL | 11.8610 mL | |
| 10 mM | 0.5930 mL | 2.9652 mL | 5.9305 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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