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| Other Sizes |
| Targets |
Diphenylacetonitrile is used as an herbicide, suggesting it targets plant metabolic pathways. The compound's α-aryl nitrile structure allows it to interact with various enzymes and receptors. Derivatives of diphenylacetonitrile have been synthesized and evaluated as anticancer agents, with structure-activity relationship studies revealing a novel class of dithiocarbamic acid esters. The compound may also act as a precursor for bioactive molecules. The nitrile group can be further functionalized to generate compounds with diverse biological activities, including potential anticancer properties.
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| ln Vitro |
Diphenylacetonitrile finds application as both an industrial intermediate and a herbicide.
In vitro, diphenylacetonitrile is used as a biochemical reagent and organic compound in life science research. It undergoes anhydrous condensation with ethyl-4-bromo-butyrate, followed by hydrolysis in alkaline medium, which is used in the quantitative determination of 3-cyano-3,3-diphenylpropionic acid. The compound serves as an intermediate in the synthesis of various organic compounds. Derivatives of diphenylacetonitrile have been studied for their anticancer activity. Cellular assays typically evaluate the activity of compounds synthesized from this intermediate. |
| ln Vivo |
In vivo data for diphenylacetonitrile is limited, as it is primarily a research reagent and herbicide. The compound is classified for research use only and is not intended for human or veterinary therapeutic applications. As an herbicide, it is applied to plants to control weed growth. Its derivatives have been investigated for anticancer activity. The compound's primary value lies in its use as a synthetic intermediate for preparing various organic compounds, including potential pharmaceuticals and agrochemicals. Specific in vivo data for therapeutic applications is not available.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for diphenylacetonitrile are not typically performed, as it is primarily a synthetic intermediate. The compound is used as a building block in organic synthesis. A typical assay involves using the compound in chemical reactions, such as anhydrous condensation with ethyl-4-bromo-butyrate, followed by hydrolysis. The compound is dissolved in organic solvents such as ethanol or ether. The resulting products can be evaluated for biological activity. Enzyme inhibition or receptor binding assays can be performed on the final synthesized compounds. IC₅₀ or binding affinity values are calculated from dose-response curves.
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| Cell Assay |
Cellular assays for diphenylacetonitrile derivatives typically evaluate anticancer activity. A standard protocol involves culturing cancer cell lines in growth medium at 37°C with 5% CO₂. Cells are treated with varying concentrations of synthesized compounds for 24-72 hours. Cell viability is assessed using MTT, SRB, or similar assays. Apoptosis and cell cycle analysis can be performed using flow cytometry. IC₅₀ values are calculated from dose-response curves. Structure-activity relationship studies have been conducted on dithiocarbamic acid ester derivatives of diphenylacetonitrile.
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| Animal Protocol |
In vivo animal studies for diphenylacetonitrile are not standard, as it is primarily a research reagent and herbicide. The compound is classified for research use only and is not intended for human or veterinary therapeutic applications. Any animal studies would typically be conducted on the final compounds synthesized using this building block. The compound's derivatives have been investigated for anticancer activity. Specific in vivo protocols are not available in the public literature. The compound's primary value lies in its use as a synthetic intermediate.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for diphenylacetonitrile is limited, as it is primarily a research reagent. The compound has a molecular weight of 193.24 g/mol and a molecular formula of C₁₄H₁₁N. It is a solid at room temperature with a melting point of 73-76°C, a boiling point of 181°C at 12 mmHg, and a flash point of 120°C. It is soluble in ethanol and ether and slightly soluble in DMSO and methanol. The compound has a LogP of 3.34. It is stored at -20°C under inert atmosphere. Specific ADME data is not available.
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| Toxicity/Toxicokinetics |
Diphenylacetonitrile is classified as a dangerous substance with signal word "Danger". Hazard statement H301 indicates it is toxic if swallowed. Precautionary statements include P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501. The compound is classified for research use only and is not intended for human or veterinary applications. Standard safety precautions include handling with appropriate PPE in a well-ventilated area.
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| Additional Infomation |
Diphenylacetonitrile (2,2-Diphenylacetonitrile, CAS 86-29-3) is a biochemical reagent with the molecular formula C₁₄H₁₁N. It is used as an herbicide and as a synthetic intermediate for organic synthesis. Derivatives have been investigated as anticancer agents. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. It is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not a therapeutic agent.
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| Molecular Formula |
C14H11N
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|---|---|
| Molecular Weight |
193.24
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| Exact Mass |
193.089
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| CAS # |
86-29-3
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| PubChem CID |
6837
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| Appearance |
White to off-white solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
322.3±0.0 °C at 760 mmHg
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| Melting Point |
71-73 °C(lit.)
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| Flash Point |
151.6±5.7 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.585
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| LogP |
3.3
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
15
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| Complexity |
207
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| Defined Atom Stereocenter Count |
0
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| SMILES |
N#CC(C1C=CC=CC=1)C1C=CC=CC=1
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| InChi Key |
NEBPTMCRLHKPOB-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
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| Chemical Name |
2,2-diphenylacetonitrile
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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 | 5.1749 mL | 25.8746 mL | 51.7491 mL | |
| 5 mM | 1.0350 mL | 5.1749 mL | 10.3498 mL | |
| 10 mM | 0.5175 mL | 2.5875 mL | 5.1749 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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