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| Other Sizes |
| Targets |
2-Amino-5-methylthiophene-3-carbonitrile does not have a defined biological target, as it is a synthetic intermediate rather than a pharmacologically active compound. Its function is chemical—it serves as a building block for the synthesis of Olanzapine and other pharmaceutical compounds. When incorporated into drug candidates, the thiophene scaffold can interact with various biological targets through hydrogen bonding, π-π stacking, and hydrophobic interactions. The compound itself is not evaluated for biological activity against specific targets.
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| ln Vitro |
As a chemical intermediate, 2-amino-5-methylthiophene-3-carbonitrile exhibits no intrinsic pharmacological activity in vitro. Its utility is demonstrated in the synthesis of Olanzapine, where it serves as a key building block. The compound is also used in the preparation of other thiophene-containing pharmaceuticals. In cell-based assays, the compound itself is not tested for biological activity. Instead, the final drug products synthesized from this intermediate are evaluated for their pharmacological properties.
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| ln Vivo |
2-Amino-5-methylthiophene-3-carbonitrile does not exhibit in vivo biological activity, as it is not a therapeutic agent. The compound is used as a pharmaceutical intermediate for the synthesis of Olanzapine and other drugs. Any in vivo effects would be associated with the final products synthesized from this intermediate, not with the intermediate itself. The compound is not administered to animals in pharmacological studies and has no known physiological effects.
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| Enzyme Assay |
In vitro assays for 2-amino-5-methylthiophene-3-carbonitrile focus on its use as a synthetic intermediate. Standard characterization includes nuclear magnetic resonance (¹H NMR, ¹³C NMR), mass spectrometry, and HPLC purity analysis (>95%). For synthetic applications, the compound is typically used in Gewald reactions or other multi-component reactions to form thiophene derivatives. The resulting products are then evaluated for biological activity. No receptor binding assays are performed with the intermediate itself.
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| Cell Assay |
Cell-based experiments are not performed with 2-amino-5-methylthiophene-3-carbonitrile, as it is a chemical intermediate rather than a test compound for biological activity. When the compound is used to synthesize Olanzapine or other drug candidates, those final products are tested in cell culture using standard protocols. Typically, final compounds are dissolved in DMSO and diluted in culture medium to achieve desired concentrations (0.1-100 µM). The intermediate itself is not evaluated in cellular systems.
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| Animal Protocol |
In vivo animal studies are not conducted with 2-amino-5-methylthiophene-3-carbonitrile, as it is a research reagent for chemical synthesis. When the compound is used to synthesize drug candidates (e.g., Olanzapine), those final products undergo standard preclinical evaluation, including pharmacokinetic studies in rodents, efficacy studies in disease models, and toxicology studies. These studies evaluate the safety and efficacy of the final drug molecules, not the synthetic intermediate.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 2-amino-5-methylthiophene-3-carbonitrile are not characterized, as it is not a drug substance. Based on its physicochemical properties (molecular weight 138.19, moderate lipophilicity), the compound would be expected to have moderate oral bioavailability if administered. It would likely undergo metabolism via cytochrome P450-mediated oxidation. However, the compound is not intended for human exposure and has not been evaluated in formal pharmacokinetic studies. For drug candidates synthesized from this intermediate, pharmacokinetic properties are determined as part of drug development.
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| Toxicity/Toxicokinetics |
Toxicological data for 2-amino-5-methylthiophene-3-carbonitrile are limited, as it is a research reagent. Standard laboratory safety precautions should be followed when handling this compound, including the use of gloves, safety glasses, and working in a fume hood. The compound should be stored at 4°C, protected from light. No acute toxicity data are available. The compound is not intended for drug, household, or other uses.
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| References |
[1]. Saadatjoo N, et al. Synthesis of the olanzapine labeled by carbon-14. J Labelled Comp Radiopharm. 2016 Jun 30;59(8):325-7.
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| Additional Infomation |
2-Amino-5-methylthiophene-3-carbonitrile is a key intermediate in the synthesis of Olanzapine, an atypical antipsychotic used for the treatment of schizophrenia and bipolar disorder. It is also known as an impurity generated in the preparation of Olanzapine. The compound is synthesized via the Gewald reaction, a multi-component reaction that forms thiophene derivatives. It has not undergone clinical trials and is not approved as a pharmaceutical. Its mechanism of action is chemical—serving as a precursor for the synthesis of biologically active thiophene derivatives.
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| Molecular Formula |
C6H6N2S
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|---|---|
| Molecular Weight |
138.19
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| Exact Mass |
138.025
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| CAS # |
138564-58-6
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| PubChem CID |
689056
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
318.5±42.0 °C at 760 mmHg
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| Melting Point |
101-103ºC
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| Flash Point |
146.4±27.9 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.605
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| LogP |
2.01
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| Hydrogen Bond Donor Count |
1
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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 |
148
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| Defined Atom Stereocenter Count |
0
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| SMILES |
S1C(=C(C#N)C([H])=C1C([H])([H])[H])N([H])[H]
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| InChi Key |
YGXADLPRHBRTPG-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H6N2S/c1-4-2-5(3-7)6(8)9-4/h2H,8H2,1H3
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| Chemical Name |
2-amino-5-methylthiophene-3-carbonitrile
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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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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) |
DMSO: 100 mg/mL (723.64 mM)
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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 | 7.2364 mL | 36.1821 mL | 72.3641 mL | |
| 5 mM | 1.4473 mL | 7.2364 mL | 14.4728 mL | |
| 10 mM | 0.7236 mL | 3.6182 mL | 7.2364 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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