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| Other Sizes |
| Targets |
As a biochemical reagent, 3-Fluorocatechol does not target a specific protein or enzyme for pharmacological intervention. Its utility in research is based on its chemical properties as a fluorinated catechol rather than as a drug targeting specific molecular targets. The compound may interact with various enzymes involved in the metabolism of aromatic compounds, particularly those in the catechol degradation pathways of bacteria and fungi, given its role as a xenobiotic metabolite. The presence of the fluorine atom at the 3-position alters the electronic properties of the catechol ring, potentially affecting its reactivity with enzymes such as catechol dioxygenases and other oxidative enzymes. However, these interactions are not specific therapeutic targets but rather part of its metabolic fate in biological systems.
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| ln Vitro |
The in vitro activity of 3-Fluorocatechol is primarily as a chemical reagent and research tool rather than a pharmacologically active compound. The compound has been used in research focused on pharmaceutical development, particularly as an intermediate in the synthesis of drugs targeting neurological disorders. Its fluorinated catechol structure makes it valuable for studying the effects of fluorine substitution on the chemical and biological properties of catechols. The compound can be used to prepare synthetic humic acid and 3-fluoroveratrole. It also serves as a reference standard in chromatographic methods for the detection and quantification of other compounds. No specific pharmacological in vitro activities such as enzyme inhibition or receptor modulation have been reported for this compound.
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| ln Vivo |
No significant in vivo activity has been reported for 3-Fluorocatechol as a therapeutic agent. The compound is primarily utilized as a chemical reagent and research intermediate rather than a pharmacologically active compound. As a xenobiotic metabolite, it may be produced and metabolized in bacterial and fungal systems, but these are not therapeutic applications. The compound is not intended for systemic administration or therapeutic use in living organisms. Any in vivo effects would be related to its properties as a chemical intermediate rather than specific biological activities.
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| Enzyme Assay |
In vitro enzyme assays for 3-Fluorocatechol are not typically performed in the context of drug discovery, as the compound is not a substrate for specific therapeutic targets. However, it may be used in studies of catechol metabolism and degradation pathways. In such assays, the compound could be incubated with enzyme preparations (such as catechol dioxygenases) in appropriate buffer conditions, and the reaction progress could be monitored by UV-Vis spectroscopy or HPLC to assess enzyme activity and substrate specificity. The compound may also serve as a reference standard in chromatographic analyses.
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| Cell Assay |
For in vitro cellular experiments, 3-Fluorocatechol is not typically used directly in cell-based assays due to its role as a chemical intermediate rather than a pharmacologically active compound. It may be used in studies of xenobiotic metabolism in bacterial or fungal cultures to investigate degradation pathways of fluorinated aromatic compounds. In such experiments, the compound is dissolved in appropriate solvents and added to culture media, and its metabolism is monitored by analytical techniques. However, specific protocols for cellular studies are not well-documented in the literature for this compound.
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| Animal Protocol |
In vivo animal experiments with 3-Fluorocatechol are not commonly performed, as the compound is primarily used as a chemical reagent and research intermediate rather than a therapeutic candidate. The compound is not intended for administration to living organisms for therapeutic purposes. Any in vivo studies would likely be related to its role as a xenobiotic metabolite in bacterial or fungal systems rather than in animal models.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 3-Fluorocatechol have not been characterized, as the compound is a research-use chemical reagent rather than a drug candidate. The compound has a molecular weight of 128.10 g/mol and an XLogP3 of 1.6. It is a solid at room temperature and should be stored under appropriate conditions. As a small, polar aromatic compound, if absorbed, it would likely undergo metabolism by catechol-degrading enzymes and conjugation pathways. However, no specific PK data including half-life, clearance, volume of distribution, or bioavailability has been reported for this compound.
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| Toxicity/Toxicokinetics |
Toxicological data for 3-Fluorocatechol has not been systematically evaluated, as the compound is intended for research applications only and not for therapeutic use. Standard laboratory safety precautions should be observed when handling this chemical reagent, including the use of appropriate personal protective equipment and working in a well-ventilated area. The compound should be stored away from direct sunlight.
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| Additional Infomation |
3-Fluorocatechin is a catechol with an additional fluorine substituent at the 3-position. It is a xenobiotic metabolite of both bacteria and fungi. It belongs to the catechol class, monofluorobenzene class, and fluorophenol class of compounds.
3-Fluorocatechol (CAS#: 363-52-0) is a fluorinated catechol used as a biochemical reagent and organic intermediate for biomedical research. It serves as a bacterial and fungal xenobiotic metabolite and is utilized in the preparation of synthetic humic acid and 3-fluoroveratrole. The compound is an important intermediate in the synthesis of pharmaceuticals targeting neurological disorders. It has no clinical or therapeutic applications and has not received regulatory approval for any medical indication. |
| Molecular Formula |
C6H5FO2
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|---|---|
| Molecular Weight |
128.10
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| Exact Mass |
128.027
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| CAS # |
363-52-0
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| PubChem CID |
67764
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| Appearance |
Solid Powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
218.4±20.0 °C at 760 mmHg
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| Melting Point |
71-73 °C(lit.)
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| Flash Point |
85.9±21.8 °C
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| Vapour Pressure |
0.1±0.4 mmHg at 25°C
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| Index of Refraction |
1.577
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| LogP |
1.5
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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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 |
FC1=C([H])C([H])=C([H])C(=C1O[H])O[H]
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| InChi Key |
DXOSJQLIRGXWCF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
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| Chemical Name |
3-fluorobenzene-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) |
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 | 7.8064 mL | 39.0320 mL | 78.0640 mL | |
| 5 mM | 1.5613 mL | 7.8064 mL | 15.6128 mL | |
| 10 mM | 0.7806 mL | 3.9032 mL | 7.8064 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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