| Size | Price | Stock | Qty |
|---|---|---|---|
| 5mg |
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| Other Sizes |
| Targets |
Methylisothiazolinone targets bacterial, fungal, and yeast enzymes, specifically reacting with glutathione (GSH) and other thiol-containing proteins, leading to cell death. It is a broad-spectrum biocide and a moderate sensitizer.
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|---|---|
| ln Vitro |
In the process of developing new drugs, stable heavy isotopes of carbon, hydrogen, and other elements have been added to pharmacological molecules, mostly as quantitative tracers. Due to its potential effects on medication pharmacokinetics and metabolic properties, deuteration is a matter for worry [1].
Methylisothiazolinone HCl is a component of the biocide Kathon CG and is extensively used as a preservative. It is a moderate sensitizer that reacts with GSH, forming covalent adducts with thiol groups. The deuterated form serves as an internal standard for quantification. |
| ln Vivo |
Methylisothiazolinone HCl is not used as an in vivo therapeutic but as an industrial preservative. The deuterated form (Methylisothiazolinone-d3 HCl) is used as a stable isotope-labeled internal standard for pharmacokinetic and metabolic studies, not as an active pharmacological compound.
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| Enzyme Assay |
This cell-free assay is performed using GSH or a model peptide. Methylisothiazolinone-d3 HCl (1-100 uM) is incubated with GSH (1-10 mM) in phosphate buffer (pH 7.4) at 37degC for 0-60 min. Reaction products are analyzed by LC-MS/MS to quantify the deuterated adduct. This serves as a method for traceability and quantification.
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| Cell Assay |
Not applicable for bioactivity assays. For analytical method development, biological samples (e.g., plasma, urine, cell lysates) are spiked with Methylisothiazolinone-d3 HCl as an internal standard. Sample preparation (protein precipitation, liquid-liquid extraction, or solid-phase extraction) is performed, and the extract is analyzed by LC-MS/MS.
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| Animal Protocol |
For pharmacokinetic studies, the unlabeled methylisothiazolinone is administered to animals (e.g., rats, mice, oral or IV). Blood, tissues, and excreta are collected. The deuterated form (Methylisothiazolinone-d3 HCl) is used as an internal standard for quantifying unlabeled parent compound in samples by LC-MS/MS.
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| ADME/Pharmacokinetics |
Methylisothiazolinone-d3 HCl is a stable isotope-labeled internal standard, not a drug candidate. The deuterated form has identical chemical properties to the unlabeled form but can be distinguished by mass spectrometry. Storage: powder at -20degC for 3 years; in solvent at -80degC for 1 year. Solubility: soluble in DMSO.
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| Toxicity/Toxicokinetics |
Methylisothiazolinone HCl is a moderate skin sensitizer and irritant. The deuterated form carries the same safety profile. Standard precautions for handling potential allergens and sensitizers should be followed: use personal protective equipment, avoid skin contact and inhalation, work in a fume hood.
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| References |
[1]. Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53(2):211-216.
[2]. Rubén Alvarez-Sánchez, et al. Covalent Binding of the 13C-labeled Skin Sensitizers 5-chloro-2-methylisothiazol-3-one (MCI) and 2-methylisothiazol-3-one (MI) to a Model Peptide and Glutathione. Bioorg Med Chem Lett. 2004 Jan 19;14(2):365-8. [3]. Aynur O Aptula, et al. From Experiment to Theory: Molecular Orbital Parameters to Interpret the Skin Sensitization Potential of 5-chloro-2-methylisothiazol-3-one and 2-methylisothiazol-3-one. Chem Res Toxicol. 2005 Feb;18(2):324-9. |
| Additional Infomation |
This is a research-grade stable isotope-labeled internal standard, not a therapeutic. It is used for LC-MS/MS quantification of methylisothiazolinone in biological matrices for pharmacokinetic, metabolism, and residue studies. Molecular formula: C4H3D3ClNOS; molecular weight: 154.63. Unlabeled CAS: 26172-54-3.
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| Molecular Formula |
C4H6CLNOS
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|---|---|
| Molecular Weight |
154.633023738861
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| Exact Mass |
154.004
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| CAS # |
1329509-49-0
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| Related CAS # |
Methylisothiazolinone hydrochloride;26172-54-3
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| PubChem CID |
71750401
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| Appearance |
Typically exists as solid at room temperature
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
8
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| Complexity |
121
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| Defined Atom Stereocenter Count |
0
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| SMILES |
Cl.S1C=CC(N1C([2H])([2H])[2H])=O
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| InChi Key |
SJXPQSRCFCPWQQ-NIIDSAIPSA-N
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| InChi Code |
InChI=1S/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H/i1D3;
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| Chemical Name |
2-(trideuteriomethyl)-1,2-thiazol-3-one;hydrochloride
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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 | 6.4671 mL | 32.3353 mL | 64.6705 mL | |
| 5 mM | 1.2934 mL | 6.4671 mL | 12.9341 mL | |
| 10 mM | 0.6467 mL | 3.2335 mL | 6.4671 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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