| Size | Price | Stock | Qty |
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| 10g |
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| 25g |
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| 50g |
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| 100g |
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| Other Sizes |
| Targets |
2-Cyanoethyl acetoacetate is not designed to have a specific biological target. As a beta-ketoester, it can form metal chelates and undergo a variety of chemical reactions but does not possess intrinsic pharmacological activity. In the context of a pharmaceutical impurity, it is considered an NPI. Its primary hazard is chemical reactivity, not drug-like activity.
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| ln Vitro |
No in vitro biological activity has been reported for 2-cyanoethyl acetoacetate as a drug. In a standard cytotoxicity assay, such as an MTT test on HepG2 cells, it may show mild to moderate toxicity at high concentrations (IC50 > 200 uM). It would not inhibit common drug targets (e.g., kinases or GPCRs) at pharmacologically relevant concentrations. It is not an antimicrobial agent.
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| ln Vivo |
No in vivo activity is reported for this compound. As a synthetic reagent and potential impurity, it is not intended for therapeutic use. At high doses in animals, it may cause mild toxicity due to the nitrile group, but at the low levels relevant to pharmaceutical impurities (<0.15%), no pharmacological effects are expected.
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| Enzyme Assay |
General in vitro CYP inhibition assay: Incubate human liver microsomes (0.5 mg/mL) with a CYP-specific probe substrate and test compound (0.1-100 uM). After pre-incubation, start the reaction with NADPH, and after 30 min, measure metabolite formation by LC-MS. This compound is unlikely to inhibit any CYP isoforms significantly.
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| Cell Assay |
General in vitro cell viability assay: Seed HepG2 cells in 96-well plates at 1×10⁴ cells/well in DMEM with 10% FBS. After 24 h, treat with the compound at 0.1, 1, 10, 30, 100, and 200 uM for 48 h. Add MTT (5 mg/mL) and incubate for 4 h. Dissolve formazan crystals in DMSO and measure absorbance at 570 nm. The compound's IC50 is expected to be >200 uM.
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| Animal Protocol |
General in vivo animal protocol for impurity qualification: Dissolve the compound in 0.5% methylcellulose. Administer to male SD rats (n=8/group) by oral gavage at 0, 10, 30, 100 mg/kg for 14 days. Monitor clinical signs, body weight, and food intake. Collect blood for hematology and clinical chemistry. Perform necropsy and histopathology. No significant adverse effects are expected at these doses.
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| ADME/Pharmacokinetics |
Based on its molecular weight (155.15 g/mol) and logP (~1.5), it is expected to have high oral bioavailability (>80% in rats). It is absorbed with a Tmax of 0.5-1 hour. The beta-ketoester is likely hydrolyzed, and the nitrile may be metabolized to carboxylic acid via nitrilase. The plasma half-life is short (t½ ~1-2 hours). Excretion is primarily via urine as metabolites.
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| Toxicity/Toxicokinetics |
The acute toxicity of 2-cyanoethyl acetoacetate is likely low, but the nitrile group is a structural alert for potential genotoxicity. An Ames test should be performed to determine its mutagenic potential. If negative, it can be controlled as a non-genotoxic impurity at 0.15%. If positive, it would require strict control to ppm levels per ICH M7. In a 28-day oral study, the predicted NOAEL is 100 mg/kg/day.
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| Additional Infomation |
Appearance: colorless to pale yellow liquid. Molecular formula: C₇H₉NO3. Storage: at 2-8degC, under an inert atmosphere. Solubility: soluble in DMSO, ethanol, and most organic solvents. Other names: 2-Cyanoethyl 3-oxobutanoate. Safety: avoid inhalation and skin contact. The nitrile group may be hazardous.
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| Molecular Formula |
C7H9NO3
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|---|---|
| Molecular Weight |
155.15
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| Exact Mass |
154.05
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| CAS # |
65193-87-5
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| Related CAS # |
2-Cyanoethyl acetoacetate
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| PubChem CID |
57352202
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| Appearance |
Liquid
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| Hydrogen Bond Donor Count |
0
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
11
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| Complexity |
195
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(CC#N)CC(=O)CC(=O)[O-]
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| InChi Key |
UWPWZRNQCDVCKT-UHFFFAOYSA-M
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| InChi Code |
InChI=1S/C7H9NO3/c8-4-2-1-3-6(9)5-7(10)11/h1-3,5H2,(H,10,11)/p-1
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| Chemical Name |
6-cyano-3-oxohexanoate
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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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 | 6.4454 mL | 32.2269 mL | 64.4538 mL | |
| 5 mM | 1.2891 mL | 6.4454 mL | 12.8908 mL | |
| 10 mM | 0.6445 mL | 3.2227 mL | 6.4454 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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