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| Other Sizes |
| Targets |
p-Toluenesulfonic acid monohydrate does not have a specific biological target, as it is primarily used as a chemical catalyst rather than a drug. Its mechanism of action in organic synthesis involves protonation of substrates, facilitating various chemical reactions such as esterification, transesterification, and reductive amination. The compound’s strong acidity and organic solubility make it a versatile catalyst for a wide range of organic transformations. It is not intended for use as a therapeutic agent.
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| ln Vitro |
p-Toluenesulfonic acid monohydrate exhibits in vitro activity as an organic acid catalyst. It catalyzes esterification of carboxylic acids, transesterification of esters, and reductive amination of ketones and aldehydes. The compound’s activity is assessed by monitoring the conversion of substrates to products in chemical reactions. Its strong acidity and solubility in organic solvents make it a preferred catalyst for many organic synthesis applications. These in vitro activities confirm its utility as a laboratory catalyst.
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| ln Vivo |
p-Toluenesulfonic acid monohydrate is not used as a therapeutic agent in vivo. It is primarily used as a chemical catalyst in industrial and research applications. The compound is used in the synthesis of pharmaceuticals, explosives, synthetic resins, polyethers, cosmetics, tobacco, and food products. Its in vivo effects are not relevant to its primary use as a chemical reagent.
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| Enzyme Assay |
In vitro assays for p-Toluenesulfonic acid monohydrate are chemical rather than biological. The compound’s catalytic activity is assessed by monitoring the progress of organic reactions such as esterification, transesterification, and reductive amination. Reaction conversion is measured by analytical techniques such as GC, HPLC, or NMR. These assays confirm the compound’s utility as an acid catalyst.
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| Cell Assay |
p-Toluenesulfonic acid monohydrate is not typically used in cellular assays, as it is a chemical catalyst rather than a biological agent. However, its effects on cells may be assessed in the context of toxicity studies. Cytotoxicity assays in mammalian cell lines may be performed to determine the compound’s safety profile. These assays are primarily used in toxicological research.
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| Animal Protocol |
p-Toluenesulfonic acid monohydrate is not used in animal experiments as a therapeutic agent. However, its toxicity may be assessed in animal models for safety evaluation. The compound is administered via oral gavage or other routes, and clinical signs, organ weights, and histopathology are assessed. These studies define the compound’s safety profile for industrial and research use.
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| ADME/Pharmacokinetics |
p-Toluenesulfonic acid monohydrate is not absorbed significantly and is rapidly excreted. Its pharmacokinetic profile is not relevant to its primary use as a chemical catalyst. The compound has a molecular weight of 190.22 and is soluble in water and organic solvents. It is stable under recommended storage conditions.
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| Toxicity/Toxicokinetics |
p-Toluenesulfonic acid monohydrate is considered corrosive and should be handled with appropriate safety precautions. It is a skin, eye, and respiratory irritant. The compound is not approved for human therapeutic use. Standard laboratory safety precautions, including the use of personal protective equipment, should be followed when handling this compound.
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| Additional Infomation |
p-Toluenesulfonic acid monohydrate is a strong organic acid used as a catalyst in organic synthesis. It is also known as p-toluenesulfonic acid hydrate. The compound is used in esterification, transesterification, reductive amination, and the synthesis of epoxy resins and amino resins. It is available in high purity (≥98%) for research and industrial applications. Its balance between reactivity and stability makes it a preferred catalyst for many applications.
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| Molecular Formula |
C₇H₁₀O₄S
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|---|---|
| Molecular Weight |
190.22
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| Exact Mass |
190.029
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| CAS # |
6192-52-5
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| Related CAS # |
p-Toluenesulfonic acid-d7 monohydrate;1219795-22-8
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| PubChem CID |
521998
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| Appearance |
White to off-white solid powder
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| Density |
1,24 g/cm3
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| Boiling Point |
140°C 20mm
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| Melting Point |
96-99 °C(lit.)
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| Flash Point |
180 °C
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| Index of Refraction |
1.382-1.384
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| LogP |
2.258
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
12
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| Complexity |
206
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| Defined Atom Stereocenter Count |
0
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| SMILES |
S(C1C([H])=C([H])C(C([H])([H])[H])=C([H])C=1[H])(=O)(=O)O[H].O([H])[H]
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| InChi Key |
KJIFKLIQANRMOU-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
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| Chemical Name |
4-methylbenzenesulfonic acid;hydrate
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| Synonyms |
pToluenesulfonic acid monohydrate; p Toluenesulfonic acid monohydrate
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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) |
H2O : ~100 mg/mL (~525.71 mM)
DMSO : ~50 mg/mL (~262.85 mM) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (13.14 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 (13.14 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 (13.14 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 | 5.2571 mL | 26.2854 mL | 52.5707 mL | |
| 5 mM | 1.0514 mL | 5.2571 mL | 10.5141 mL | |
| 10 mM | 0.5257 mL | 2.6285 mL | 5.2571 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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