| Size | Price | |
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| Other Sizes |
| Targets |
3-(1-Cyanoethyl)benzoic acid targets cobalt-containing nitrile hydratases (NHases). Nitrile hydratases are enzymes that catalyze the hydration of nitriles to amides. The compound is used as a substrate or inhibitor in screening assays for these enzymes. As a benzoic acid derivative, it may also interact with other enzymes or receptors, but its primary application is in enzyme screening and research.
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| ln Vitro |
In vitro, 3-(1-cyanoethyl)benzoic acid is used for screening cobalt-containing nitrile hydratases (NHases). Its activity as a substrate or inhibitor for these enzymes has been characterized in biochemical assays. The compound is used as a research tool in enzyme screening and characterization studies. Its purity is typically ≥98.0%.
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| ln Vivo |
In vivo, 3-(1-cyanoethyl)benzoic acid is not used as a therapeutic drug but is used as a research compound. Its primary applications are in enzyme screening and biochemical research. The compound is commonly used in medical research. However, specific in vivo efficacy data are limited in publicly available sources.
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| Enzyme Assay |
In non-cell-based biochemical assays, 3-(1-cyanoethyl)benzoic acid is evaluated using standard analytical methods. Its purity is assessed using HPLC or GC (≥98.0%). Its solubility and other physicochemical properties are characterized. The compound's ability to act as a substrate or inhibitor for cobalt-containing nitrile hydratases is assessed using enzyme assays. The enzymatic activity is measured by monitoring the conversion of the compound to its corresponding amide or other products.
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| Cell Assay |
In vitro cellular assays for 3-(1-cyanoethyl)benzoic acid are not commonly performed, as the compound is primarily used in enzyme screening rather than cellular studies. When evaluated, its effects on cell viability and enzyme activity may be assessed in cells expressing nitrile hydratases. However, specific cellular assay data are limited in publicly available sources.
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| Animal Protocol |
In vivo animal studies for 3-(1-cyanoethyl)benzoic acid have not been extensively reported, as the compound is primarily used as a research reagent for enzyme screening. When studied, it may be administered to animals to assess its metabolism, excretion, and potential toxicity. However, specific protocols and data are limited in publicly available sources.
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| ADME/Pharmacokinetics |
3-(1-Cyanoethyl)benzoic acid has a molecular weight of 175.19 and a molecular formula of C10H9NO2. It is a white to almost white powder to crystal. The compound has a melting point of 143-148°C. It is commonly used in medical research. Storage temperature is room temperature (15°C以下阴凉干燥处).
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| Toxicity/Toxicokinetics |
As a research compound, 3-(1-cyanoethyl)benzoic acid is not intended for human use and should be handled with appropriate safety precautions. Comprehensive toxicology studies have not been extensively published, but the compound is generally considered safe for laboratory use. It should be stored and handled in accordance with standard laboratory safety guidelines.
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| Additional Infomation |
3-(1-cyanoethyl)benzoic acid is a benzoic acid in which the meta position is replaced by a 1-cyanoethyl group.
3-(1-Cyanoethyl)benzoic acid is a benzoic acid derivative used for screening cobalt-containing nitrile hydratases (NHases). It is a benzoic acid in which the meta position is replaced by a 1-cyanoethyl group. The compound is commonly used in medical research. 3-(1-Cyanoethyl)benzoic acid is not an approved drug and is intended for research use only. |
| Molecular Formula |
C10H9NO2
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|---|---|
| Molecular Weight |
175.18396
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| Exact Mass |
175.063
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| CAS # |
5537-71-3
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| PubChem CID |
98370
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| Appearance |
White to off-white solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
355.8±25.0 °C at 760 mmHg
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| Melting Point |
143-145 °C(lit.)
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| Flash Point |
169.0±23.2 °C
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| Vapour Pressure |
0.0±0.8 mmHg at 25°C
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| Index of Refraction |
1.564
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| LogP |
1.47
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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 |
2
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| Heavy Atom Count |
13
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| Complexity |
241
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC(C#N)C1=CC(=CC=C1)C(=O)O
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| InChi Key |
IRYIYPWRXROPSX-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)
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| Chemical Name |
3-(1-cyanoethyl)benzoic acid
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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 (~570.84 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.27 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 (14.27 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 (14.27 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 | 5.7084 mL | 28.5421 mL | 57.0841 mL | |
| 5 mM | 1.1417 mL | 5.7084 mL | 11.4168 mL | |
| 10 mM | 0.5708 mL | 2.8542 mL | 5.7084 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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