| Size | Price | Stock | Qty |
|---|---|---|---|
| 250mg |
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| 500mg |
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| Other Sizes |
| Targets |
- 4-Methylcatechol targets catechol 2,3-dioxygenase (C23O), acting as a suicide inhibitor. Wild-type C23O is inactivated after 30-minute preincubation with 1 mM 4-Methylcatechol, while chimeric C23O retains ~60% activity under the same conditions [1]
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|---|---|
| ln Vitro |
- For wild-type C23O (from Pseudomonas putida ): 4-Methylcatechol (0.5–2 mM) caused time- and concentration-dependent inactivation. Preincubation with 1 mM 4-Methylcatechol for 30 minutes led to ~90% enzyme activity loss; at 2 mM, activity loss reached ~98% [1]
- For chimeric C23O (domain-swapped variant): 4-Methylcatechol resistance was improved. After 30-minute preincubation with 1 mM 4-Methylcatechol, chimeric C23O retained ~60% activity (vs. ~10% in wild-type). Using 1 mM catechol as substrate, chimeric C23O maintained ~55% conversion rate in the presence of 1 mM 4-Methylcatechol, while wild-type C23O only maintained ~8% [1] |
| Enzyme Assay |
- C23O activity assay (catechol as substrate): Purified C23O (wild-type/chimeric) was mixed with 50 mM Tris-HCl buffer (pH 7.5) containing 1 mM catechol and 4-Methylcatechol (0.5, 1, 2 mM). The reaction was conducted at 30°C, and product (2-hydroxymuconic semialdehyde) was monitored by measuring absorbance at 375 nm every 2 minutes for 10 minutes. Enzyme activity was calculated via initial reaction rate [1]
- Suicide inhibition assay: Purified C23O was preincubated with 1 mM 4-Methylcatechol (30°C, 0–30 minutes) in 50 mM Tris-HCl buffer (pH 7.5). After preincubation, 1 mM catechol was added to initiate reaction, and enzyme activity was measured via absorbance. Residual activity was calculated by comparing with C23O without 4-Methylcatechol preincubation [1] |
| ADME/Pharmacokinetics |
Metabolism / Metabolites
4-Methylhydroquinone is a known metabolite of 4-methylphenol in the human body. |
| References | |
| Additional Infomation |
4-Methylcatechol is a methylcatechol with a single methyl substituent at the 4-position. It has been isolated from European spruce (Picea abies). It possesses various functions, including hapten, carcinogen, antioxidant, human metabolite, and plant metabolite. It has also been reported that 4-methylcatechol is found in tea (Camellia sinensis), Virginia creeper (Geosmithia langdonii), and Polygonum (Bistorta manshuriensis), with relevant data available. See also: tobacco smoke (partial); Stevia rebaudiuna leaf (partial).
- 4-Methylcatechol is a catechol derivative (4-methylbenzene-1,2-diol) that is a suicide inhibitor of C23O, a key enzyme in the meta-cleavage degradation of bacterial catechols [1] - Its inhibition mechanism involves covalent binding to the active site of C23O, leading to irreversible inactivation, thereby limiting the degradation of methyl-substituted catechols by microorganisms [1] - This study used 4-methylcatechol to evaluate the resistance to chimeric C23O, aiming to develop improved C23O variants for the bioremediation of environments contaminated with methylcatechol [1] |
| Molecular Formula |
C7H8O2
|
|---|---|
| Molecular Weight |
124.1372
|
| Exact Mass |
124.052
|
| CAS # |
452-86-8
|
| Related CAS # |
4-Methylcatechol-d3;83719-41-9;4-Methylcatechol-d8;1219803-18-5;4-Methylcatechol-d6;1219804-79-1
|
| PubChem CID |
9958
|
| Appearance |
Off-white to light brown solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
247.7±20.0 °C at 760 mmHg
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| Melting Point |
67-69 °C(lit.)
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| Flash Point |
121.1±16.4 °C
|
| Vapour Pressure |
0.0±0.5 mmHg at 25°C
|
| Index of Refraction |
1.595
|
| LogP |
1.34
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
0
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| Heavy Atom Count |
9
|
| Complexity |
92.9
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| Defined Atom Stereocenter Count |
0
|
| InChi Key |
ZBCATMYQYDCTIZ-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
|
| Chemical Name |
4-methylbenzene-1,2-diol
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| HS Tariff Code |
2934.99.9001
|
| 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)
|
| Solubility (In Vitro) |
DMSO : ~100 mg/mL (~805.54 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (20.14 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 (20.14 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 (20.14 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 | 8.0554 mL | 40.2771 mL | 80.5542 mL | |
| 5 mM | 1.6111 mL | 8.0554 mL | 16.1108 mL | |
| 10 mM | 0.8055 mL | 4.0277 mL | 8.0554 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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