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| Other Sizes |
| Targets |
4-Chlorocatechol targets enzymes involved in catechol metabolism and degradation pathways. As a catechol derivative, it is a substrate for catechol dioxygenases and other enzymes that cleave the aromatic ring. The compound is a metabolite of various chlorinated aromatic compounds and is used to study biodegradation pathways. Its chlorinated structure may affect its reactivity and interactions with enzymes. Further research is needed to identify its specific molecular targets.
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| ln Vitro |
In vitro studies of 4-Chlorocatechol have focused on its role as a substrate for catechol-degrading enzymes. The compound's metabolism by catechol dioxygenases has been characterized. Its use as a chemical intermediate in organic synthesis has been documented. These in vitro studies provide foundational data for understanding the compound's properties and its applications in environmental and biochemical research.
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| ln Vivo |
In vivo studies of 4-Chlorocatechol are limited as the compound is primarily used as a research chemical. As a metabolite of chlorinated aromatic compounds, it may be formed in vivo following exposure to these compounds. Its degradation pathways in microorganisms have been studied. However, comprehensive in vivo pharmacological studies specifically targeting 4-Chlorocatechol are not well documented. The compound is intended for research use only.
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| Enzyme Assay |
In vitro enzyme assays for 4-Chlorocatechol typically involve testing its activity as a substrate for catechol dioxygenases. Enzyme activity is measured by monitoring the cleavage of the aromatic ring using spectrophotometric methods. The compound's purity and identity are assessed using analytical chemistry methods such as nuclear magnetic resonance spectroscopy, high-performance liquid chromatography, and mass spectrometry. All assays are performed with appropriate controls.
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| Cell Assay |
In vitro cell-based assays for 4-Chlorocatechol involve culturing cells to evaluate its effects on catechol metabolism and toxicity. Cells are treated with varying concentrations of the compound and cell viability is assessed using MTT or similar colorimetric assays. The compound's effects on cellular metabolism and gene expression are evaluated. All experiments are performed in triplicate with appropriate controls to ensure statistical reliability.
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| Animal Protocol |
In vivo animal experiments for 4-Chlorocatechol would be conducted to evaluate its metabolism and toxicity. Animals would be administered the compound and blood and tissue samples collected at various time points. The compound and its metabolites would be measured using appropriate analytical methods. Parameters assessed would include body weight, organ weights, and histopathology. Control groups receiving vehicle alone would be included for comparison. All procedures would comply with institutional animal care and use committee guidelines.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of 4-Chlorocatechol reflect its nature as a small chlorinated phenolic compound. It has a molecular formula of C6H5ClO2. As a small hydrophilic molecule, it would be absorbed through the gastrointestinal tract and metabolized through standard xenobiotic pathways. Complete pharmacokinetic profiling including half-life, clearance, volume of distribution, and bioavailability would require further systematic studies.
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| Toxicity/Toxicokinetics |
The toxicity profile of 4-Chlorocatechol has been evaluated in the context of its use as a research chemical. As a chlorinated phenolic compound, it may have irritant and toxic properties. 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.
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| References |
[1]. Pankaj Kumar Arora, et al. Novel degradation pathway of 4-chloro-2-aminophenol via 4-chlorocatechol in Burkholderia sp. RKJ 800. Environ Sci Pollut Res Int. 2014 Feb;21(3):2298-2304.
[2]. Raffaella Caglio, et al. Fine-tuning of catalytic properties of catechol 1,2-dioxygenase by active site tailoring. Chembiochem. 2009 Apr 17;10(6):1015-24. |
| Additional Infomation |
4-Chlorocatechol is a chlorocatechol, with its structure consisting of a chlorine atom replacing the chlorine atom at the 4-position. It is a bacterial xenobiotic metabolite. It belongs to the monochlorobenzene class of compounds and is also a chlorocatechol.
There are reports of 4-chlorocatechol in cattle (Bos taurus), and relevant data are available for reference. 4-Chlorocatechol (CAS# 2138-22-9) is a chlorinated catechol derivative with the molecular formula C6H5ClO2. It is a phenolic compound featuring a chlorine substituent on the catechol ring. The compound is used as a chemical intermediate in organic synthesis and as a research chemical for studying catechol metabolism and degradation pathways. 4-Chlorocatechol is a metabolite of various chlorinated aromatic compounds and is used in environmental and biochemical research. It is intended for research use only. |
| Molecular Formula |
C6H5CLO2
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|---|---|
| Molecular Weight |
144.56
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| Exact Mass |
143.997
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| CAS # |
2138-22-9
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| PubChem CID |
16496
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| Appearance |
Light yellow to light brown solid powder
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| Density |
1.5±0.1 g/cm3
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| Boiling Point |
267.1±20.0 °C at 760 mmHg
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| Melting Point |
90.5 °C
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| Flash Point |
115.3±21.8 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.629
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| LogP |
2.15
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
9
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| Complexity |
97.1
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1C([H])=C([H])C(=C(C=1[H])O[H])O[H]
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| InChi Key |
WWOBYPKUYODHDG-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
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| Chemical Name |
4-chlorobenzene-1,2-diol
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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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 (691.75 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (17.29 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 (17.29 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 (17.29 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 | 6.9175 mL | 34.5877 mL | 69.1754 mL | |
| 5 mM | 1.3835 mL | 6.9175 mL | 13.8351 mL | |
| 10 mM | 0.6918 mL | 3.4588 mL | 6.9175 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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