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| Other Sizes |
| Targets |
5-Difluoromethoxy-2-mercaptobenzimidazole does not have a specific pharmacological target. It is a biochemical reagent and synthetic intermediate used in medicinal chemistry and structure-activity relationship (SAR) studies. The compound is structurally related to proton pump inhibitors such as pantoprazole and may serve as an impurity standard or intermediate in their synthesis. It is not a therapeutic agent itself.
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| ln Vitro |
5-Difluoromethoxy-2-mercaptobenzimidazole has no reported in vitro pharmacological activity. It is not a bioactive compound but rather a chemical reagent and synthetic intermediate. In vitro studies involving this compound would typically focus on its chemical properties, such as reactivity, stability, and solubility, rather than biological activity. It may be used as a reference standard or impurity marker in analytical method development.
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| ln Vivo |
5-Difluoromethoxy-2-mercaptobenzimidazole has no reported in vivo pharmacological activity. It is not used as a therapeutic agent and has no approved clinical indications. As a chemical reagent and intermediate, it is not intended for in vivo administration. If administered in vivo, it would likely be metabolized and excreted without exerting specific pharmacological effects.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays are not applicable for 5-difluoromethoxy-2-mercaptobenzimidazole as a bioactive compound. However, as an impurity standard for pantoprazole, it may be used in analytical assays to quantify impurities in pharmaceutical formulations. These assays would typically involve HPLC or LC-MS/MS methods to separate and quantify the compound, rather than biological binding assays.
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| Cell Assay |
In vitro cell-based assays are not applicable for 5-difluoromethoxy-2-mercaptobenzimidazole. The compound is not used in cell culture experiments for biological activity assessment. If used in cell-based systems, it would be as a reference compound or impurity standard, not for studying cellular responses. Cytotoxicity assays are not relevant for this compound as a primary endpoint.
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| Animal Protocol |
In vivo animal studies are not conducted for 5-difluoromethoxy-2-mercaptobenzimidazole as a test compound. The compound is used as a chemical reagent and synthetic intermediate, not as a pharmacological agent. If used in animal studies, it would be as a component of test formulations for other compounds or as a reference material for impurity profiling, but no specific studies have been reported.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of 5-difluoromethoxy-2-mercaptobenzimidazole have not been characterized, as the compound is not intended for in vivo administration. As a small molecule with a molecular weight of 216.21 and a difluoromethoxy group that enhances lipophilicity, it would be expected to be absorbed if administered orally. However, no specific PK data are available.
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| Toxicity/Toxicokinetics |
The toxicity profile of 5-difluoromethoxy-2-mercaptobenzimidazole has not been systematically evaluated. As a chemical reagent and intermediate, standard safety precautions for handling organic chemicals should be observed. The compound may cause skin or eye irritation upon contact. No specific toxicity data are available.
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| Additional Infomation |
5-Difluoromethoxy-2-mercaptobenzimidazole is a biochemical compound used as a biomaterial and organic reagent for biomedical research. It has the molecular formula C8H6F2N2OS and a molecular weight of 216.21. The compound is also known as Pantoprazole - Impurity C and is a heterocyclic pharmaceutical intermediate. It is suitable for use in medicinal chemistry and SAR studies. The compound is not approved for clinical use and is available only for research purposes.
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| Molecular Formula |
C8H6F2N2OS
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|---|---|
| Molecular Weight |
216.21
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| Exact Mass |
216.016
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| CAS # |
97963-62-7
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| PubChem CID |
5064774
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| Appearance |
White to off-white solid powder
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| Density |
1.5±0.1 g/cm3
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| Boiling Point |
360.9±50.0 °C at 760 mmHg
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| Melting Point |
239-243 °C(lit.)
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| Flash Point |
172.1±30.1 °C
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| Vapour Pressure |
0.0±0.8 mmHg at 25°C
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| Index of Refraction |
1.644
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| LogP |
2.58
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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 |
2
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| Heavy Atom Count |
14
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| Complexity |
239
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| Defined Atom Stereocenter Count |
0
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| SMILES |
FC(OC1C=C2C(NC(N2)=S)=CC=1)F
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| InChi Key |
HJMVPNAZPFZXCP-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14)
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| Chemical Name |
5-(difluoromethoxy)-1,3-dihydrobenzimidazole-2-thione
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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 | 4.6251 mL | 23.1257 mL | 46.2513 mL | |
| 5 mM | 0.9250 mL | 4.6251 mL | 9.2503 mL | |
| 10 mM | 0.4625 mL | 2.3126 mL | 4.6251 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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