| Size | Price | |
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| Other Sizes |
| Targets |
3-Ethynylaniline itself does not have a specific biological target. It is a metabolite of erlotinib, an EGFR tyrosine kinase inhibitor. Erlotinib targets the epidermal growth factor receptor (EGFR), inhibiting its kinase activity and thereby blocking downstream signaling pathways involved in cell proliferation and survival. The compound is primarily used as a synthetic intermediate for the preparation of bioactive molecules, including quinazoline and nicotinic acid derivatives.
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| ln Vitro |
3-Ethynylaniline is a chemical intermediate and does not possess intrinsic in vitro biological activity. Its value lies in its utility for synthesizing biologically active molecules. Derivatives of 3-ethynylaniline, such as indole compounds, are important fluorescent markers in immunoassays. The compound is used to synthesize quinazoline and nicotinic acid derivatives with potential biological activities. It is not directly assayed for biological effects.
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| ln Vivo |
In vivo data for 3-ethynylaniline are limited as it is primarily a chemical intermediate and metabolite of erlotinib. As a metabolite, it may be detected in plasma following erlotinib administration, but it does not contribute significantly to the therapeutic effects of the parent drug. The compound's primary applications are in research and organic synthesis.
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| Enzyme Assay |
Cell-free enzyme/receptor binding assays are not typically performed with 3-ethynylaniline. Its role in drug discovery is as a synthetic intermediate. For compounds synthesized using this reagent, typical binding assays may be performed. These involve incubating the test compound with purified enzymes or receptors in buffered solutions, with binding affinity measured by SPR, ITC, or fluorescence-based methods.
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| Cell Assay |
Cell-based assays are not directly performed on 3-ethynylaniline due to its lack of biological activity. However, drug candidates synthesized from this intermediate may be tested in cellular systems. For EGFR inhibitors, cancer cell lines (e.g., A431, NSCLC) are cultured and treated with the synthesized compound, and EGFR phosphorylation and downstream signaling are assessed. Cell viability, apoptosis, and proliferation are measured over 24–72 hours.
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| Animal Protocol |
In vivo animal studies are not conducted with 3-ethynylaniline itself, as it is a chemical reagent. Drug candidates synthesized from this intermediate may be evaluated in animal models for efficacy, pharmacokinetics, and toxicity. For EGFR inhibitors, tumor-bearing mice are treated, and tumor growth inhibition is monitored. Pharmacokinetic parameters are determined from plasma samples. All procedures follow institutional animal care guidelines.
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| ADME/Pharmacokinetics |
3-Ethynylaniline is a synthetic chemical intermediate and is not subject to pharmacokinetic evaluation as a drug. Its physicochemical properties include a molecular weight of 117.15 g/mol and a molecular formula of C8H7N. The compound is a clear yellowish to brown liquid. Its terminal alkyne and aniline functionalities make it a versatile building block for Click chemistry and pharmaceutical synthesis.
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| Toxicity/Toxicokinetics |
The toxicological profile of 3-ethynylaniline has not been extensively characterized. As an aromatic amine, it may pose health hazards, including skin and eye irritation, and potential sensitization. Standard laboratory safety precautions should be observed, including the use of personal protective equipment (gloves, goggles, lab coat) and adequate ventilation. Ingestion or inhalation should be avoided.
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| Additional Infomation |
3-Ethynylaniline is not a drug but a valuable pharmaceutical intermediate and chemical building block. It is a metabolite of erlotinib, an EGFR tyrosine kinase inhibitor used in cancer therapy. The compound is used as an intermediate for the synthesis of quinazoline and nicotinic acid derivatives. It is a key participant in Click chemistry and serves as a fragment molecule for drug discovery. It is not approved for clinical use.
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| Molecular Formula |
C8H7N
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|---|---|
| Molecular Weight |
117.15
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| Exact Mass |
117.057
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| CAS # |
54060-30-9
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| PubChem CID |
104682
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| Appearance |
Colorless to light yellow liquid
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
240.5±23.0 °C at 760 mmHg
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| Melting Point |
27°C
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| Flash Point |
111.0±17.9 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.590
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| LogP |
1.12
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
9
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| Complexity |
131
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| Defined Atom Stereocenter Count |
0
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| SMILES |
N([H])([H])C1=C([H])C([H])=C([H])C(C#C[H])=C1[H]
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| InChi Key |
NNKQLUVBPJEUOR-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
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| Chemical Name |
3-ethynylaniline
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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: 250 mg/mL (2134.02 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 | 8.5361 mL | 42.6803 mL | 85.3606 mL | |
| 5 mM | 1.7072 mL | 8.5361 mL | 17.0721 mL | |
| 10 mM | 0.8536 mL | 4.2680 mL | 8.5361 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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