| Size | Price | Stock | Qty |
|---|---|---|---|
| 500g |
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| Other Sizes |
| Targets |
This compound does not have a specific biological target; it functions as a chemical building block for organic synthesis. As a glycine derivative, it is used as an intermediate in the synthesis of pharmaceuticals. Notably, it can be used for the analytical method development and quality control application for the production of Dabigatran, a direct thrombin inhibitor.
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|---|---|
| ln Vitro |
Commercial ergot supplements have been made from amino acids and their derivatives. They affect the release of anabolic hormones, the availability of fuel for activity, the ability to think clearly under pressure, and the prevention of muscular damage brought on by exertion. They are regarded as advantageous synergistic food ingredients [1].
This compound is not a biological agent and does not exhibit direct in vitro biological activity in a pharmacological sense. Its value lies in its chemical utility as a synthetic intermediate. It is used in the synthesis of Dabigatran etexilate, a prodrug of the non-peptide thrombin inhibitor Dabigatran. |
| ln Vivo |
This compound is not administered in vivo as a therapeutic agent. It is a research chemical utilized as a building block in organic synthesis. The final synthetic product (e.g., Dabigatran), not this intermediate, would be the subject of in vivo pharmacological testing for therapeutic efficacy and safety.
|
| Enzyme Assay |
Non-cellular enzyme/receptor binding assays are not applicable as this compound is not a drug. Its use is in organic synthesis. A typical protocol involves its use as a starting material for the synthesis of Dabigatran or related compounds, where the cyanophenyl and glycine moieties are key structural elements of the final drug molecule.
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| Cell Assay |
This compound is not used in cell-based assays as a therapeutic agent. Its role is as a chemical intermediate. It should be stored as a solid at room temperature in a cool and dark place (below 15°C). It is typically stored as a solid and is stable under recommended storage conditions. Purity is typically >98.0%.
|
| Animal Protocol |
In vivo animal experiments do not involve this compound as a test article. It is a chemical intermediate used in the synthesis of drug candidates. If used to synthesize a therapeutic compound like Dabigatran, that final product would be subjected to animal testing. The cyanophenylglycine itself is not administered to animals.
|
| ADME/Pharmacokinetics |
Pharmacokinetic properties are not applicable as this is not a drug. It is a small molecule (MW 176.18 g/mol) with the formula C9H8N2O2. Its properties are relevant for chemical handling and storage. It is a solid at room temperature.
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| Toxicity/Toxicokinetics |
The toxicity of this compound is not extensively documented. As a research chemical, it should be handled with standard laboratory precautions. It is not intended for human or veterinary use. The product is for research purposes only and should be handled in a well-ventilated area with appropriate personal protective equipment.
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| References | |
| Additional Infomation |
N-(4-cyanophenyl)glycine is an α-amino acid.
N-(4-Cyanophenyl)glycine is a key intermediate in the synthesis of Dabigatran etexilate, a novel synthetic direct thrombin inhibitor. Its structure provides the cyanophenyl and glycine moieties that are essential for the thrombin inhibitory activity of Dabigatran. It is not a pharmaceutical itself but is an important pharmaceutical intermediate. |
| Molecular Formula |
C9H8N2O2
|
|---|---|
| Molecular Weight |
176.17
|
| Exact Mass |
176.058
|
| CAS # |
42288-26-6
|
| PubChem CID |
817965
|
| Appearance |
White to off-white solid powder
|
| Density |
1.3±0.1 g/cm3
|
| Boiling Point |
447.2±30.0 °C at 760 mmHg
|
| Melting Point |
237 °C(dec.)
|
| Flash Point |
224.3±24.6 °C
|
| Vapour Pressure |
0.0±1.1 mmHg at 25°C
|
| Index of Refraction |
1.594
|
| LogP |
0.55
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
4
|
| Rotatable Bond Count |
3
|
| Heavy Atom Count |
13
|
| Complexity |
223
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
C1=CC(=CC=C1C#N)NCC(=O)O
|
| InChi Key |
KJRQMXRCZULRHF-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
|
| Chemical Name |
2-(4-cyanoanilino)acetic 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 (567.63 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.19 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 (14.19 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.6763 mL | 28.3817 mL | 56.7634 mL | |
| 5 mM | 1.1353 mL | 5.6763 mL | 11.3527 mL | |
| 10 mM | 0.5676 mL | 2.8382 mL | 5.6763 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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