| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Ethyl 2-cyano-2-(hydroxyimino)acetate does not have a specific biological target. It is a chemical reagent and synthetic intermediate used in the preparation of bioactive molecules and pharmaceuticals. Its oxime and cyano functionalities make it a versatile building block for constructing nitrogen-containing heterocycles with potential biological activities. The compound itself is not pharmacologically active but serves as a precursor for drug discovery and development.
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| ln Vitro |
Highly effective coupling additive—a non-explosive, safer substitute for HOBt.
Ethyl 2-cyano-2-(hydroxyimino)acetate is a chemical reagent and does not possess intrinsic in vitro biological activity. Its value lies in its utility for synthesizing biologically active molecules, including pharmaceuticals and agrochemicals. The compound is used to prepare isoxazoles and other nitrogen-containing scaffolds that may exhibit various biological activities. It is not directly assayed for biological effects in cellular or biochemical systems. |
| ln Vivo |
This compound is not a pharmacologically active agent and does not have intrinsic in vivo activity. Its applications in vivo are limited to its use as a synthetic intermediate for producing drug candidates that are subsequently evaluated in animal models. The compound is not administered to animals as a test compound.
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| Enzyme Assay |
Cell-free enzyme/receptor binding assays are not applicable to ethyl 2-cyano-2-(hydroxyimino)acetate as it is not a biologically active compound. However, when used to synthesize drug candidates, these products may be evaluated in binding assays. Typical protocols involve incubating the test compound with purified enzymes or receptors in buffered solutions (e.g., Tris-HCl, pH 7.4) at 25–37°C, 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 ethyl 2-cyano-2-(hydroxyimino)acetate due to its lack of biological activity. However, drug candidates synthesized from this intermediate may be tested in cellular systems. Typical studies involve culturing cells (e.g., cancer cell lines) in appropriate media, treating with the synthesized compound, and assessing cell viability (MTT), apoptosis (flow cytometry), and other endpoints over 24–72 hours.
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| Animal Protocol |
In vivo animal studies are not conducted with ethyl 2-cyano-2-(hydroxyimino)acetate itself, as it is a chemical reagent. Drug candidates synthesized from this intermediate may be evaluated in animal models for efficacy, pharmacokinetics, and toxicity. Typical studies involve oral or intravenous administration to rodents, with monitoring of plasma drug levels, tissue distribution, and disease-relevant endpoints. All studies follow institutional animal care guidelines.
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| ADME/Pharmacokinetics |
Ethyl 2-cyano-2-(hydroxyimino)acetate is a synthetic chemical reagent and is not subject to pharmacokinetic evaluation as a drug. Its physicochemical properties include a molecular weight of 142.11 g/mol. It should be stored at +4°C. The compound is soluble in organic solvents and has good stability under recommended storage conditions. Its multifunctional nature makes it a versatile building block for organic synthesis.
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| Toxicity/Toxicokinetics |
The toxicological profile of ethyl 2-cyano-2-(hydroxyimino)acetate has not been extensively characterized. As a nitrile and oxime compound, it may pose health hazards, including skin and eye irritation. Standard laboratory safety precautions should be observed, including the use of personal protective equipment (gloves, goggles, lab coat) and adequate ventilation. Ingestion and inhalation should be avoided. Appropriate first-aid measures should be in place, and spills should be cleaned up promptly.
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| Additional Infomation |
Structure in the first source
Ethyl 2-cyano-2-(hydroxyimino)acetate is not a drug but a valuable chemical intermediate for organic synthesis and drug discovery. It is frequently used in the preparation of heterocycles, bioactive molecules, and pharmaceuticals. The compound is particularly useful in the synthesis of isoxazoles and other nitrogen-containing scaffolds. Its versatility and reactivity make it an important reagent in medicinal chemistry, agrochemical development, and fine chemical manufacturing. It is not approved for clinical use. |
| Molecular Formula |
C5H6N2O3
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|---|---|
| Molecular Weight |
142.11
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| Exact Mass |
142.037
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| CAS # |
3849-21-6
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| PubChem CID |
6400537
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
248.9±23.0 °C at 760 mmHg
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| Melting Point |
130-132 °C(lit.)
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| Flash Point |
104.3±22.6 °C
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| Vapour Pressure |
0.0±1.1 mmHg at 25°C
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| Index of Refraction |
1.496
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| LogP |
0.35
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
10
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| Complexity |
200
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CCOC(=O)/C(=N/O)/C#N
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| InChi Key |
LCFXLZAXGXOXAP-QPJJXVBHSA-N
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| InChi Code |
InChI=1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3/b7-4+
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| Chemical Name |
ethyl (2E)-2-cyano-2-hydroxyiminoacetate
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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) |
DMSO: 100 mg/mL (703.68 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (17.59 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 (17.59 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 (17.59 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 | 7.0368 mL | 35.1840 mL | 70.3680 mL | |
| 5 mM | 1.4074 mL | 7.0368 mL | 14.0736 mL | |
| 10 mM | 0.7037 mL | 3.5184 mL | 7.0368 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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