| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
This compound does not have a specific biological target; it functions as a research chemical and potential pharmaceutical intermediate. As a pyrrolidine-2-carboxylic acid derivative with multiple halogen substituents and a cyano group, it may be designed to interact with specific enzymes or receptors. The compound contains multiple chiral centers, as indicated by the (3S,4R,5S)-rel designation, suggesting it may be developed for stereospecific biological activity.
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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 therapeutic agent and does not have established in vitro biological activity in a pharmacological sense. Its value is as a research chemical for pharmaceutical development. As a complex chiral pyrrolidine derivative with multiple halogen and cyano substituents, it may be designed to have specific biological activities, but detailed in vitro studies are not publicly available. |
| ln Vivo |
This compound is not administered in vivo as a therapeutic agent. It is a research chemical utilized in pharmaceutical and chemical research. If it shows promising activity in vitro, it could be advanced to in vivo studies, but currently it is a tool compound for research purposes.
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| Enzyme Assay |
In vitro enzyme inhibition studies are the primary application for this compound. A typical protocol involves testing the compound against a target enzyme in a biochemical assay, measuring its IC50 or Ki values. The compound is dissolved in DMSO and diluted into assay buffer to test its inhibitory activity against the enzyme of interest.
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| Cell Assay |
This compound is not used in standard cell-based assays as a therapeutic agent. Its role is as a research tool in drug discovery. It should be stored at -20°C as a powder. It is a white powder. Purity is typically >98%. The product is for research purposes only and is not intended for human or veterinary use.
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| Animal Protocol |
In vivo animal experiments are not typically performed with this compound as it is a research tool. If it demonstrates potent enzyme inhibition in vitro, it could be advanced to pharmacokinetic and efficacy studies in animal models. However, currently it is primarily used for in vitro research purposes.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not well-documented as this is not a drug. It is a small molecule (MW 467.34 g/mol) with the formula C23H22Cl2F2N2O2. Its properties, such as solubility and stability, are relevant for in vitro assay development. Further ADME studies would be required for drug development.
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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 |
[1]. Luckose F, et al. Effects of amino acid derivatives on physical, mental, and physiological activities. Crit Rev Food Sci Nutr. 2015;55(13):1793-1144.
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| Additional Infomation |
This compound is a complex chiral pyrrolidine-2-carboxylic acid derivative with multiple halogen substituents and a cyano group. The (3S,4R,5S)-rel designation indicates the relative stereochemistry of the three chiral centers. It is used in pharmaceutical and chemical research. It is not a pharmaceutical and has no clinical trials or approved therapeutic status.
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| Molecular Formula |
C23H22CL2F2N2O2
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|---|---|
| Molecular Weight |
467.34
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| Exact Mass |
466.102
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| CAS # |
1219086-89-1
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| PubChem CID |
59249226
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| Appearance |
White to off-white solid powder
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| Density |
1.37±0.1 g/cm3(Predicted)
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| Boiling Point |
573.0±50.0 °C(Predicted)
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| LogP |
3.5
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
31
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| Complexity |
724
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| Defined Atom Stereocenter Count |
4
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| SMILES |
CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)O)C2=C(C(=CC=C2)Cl)F)(C#N)C3=C(C=C(C=C3)Cl)F
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| InChi Key |
IIEWBFYJGJATRB-DWXLDPMZSA-N
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| InChi Code |
InChI=1S/C23H22Cl2F2N2O2/c1-22(2,3)10-17-23(11-28,14-8-7-12(24)9-16(14)26)18(20(29-17)21(30)31)13-5-4-6-15(25)19(13)27/h4-9,17-18,20,29H,10H2,1-3H3,(H,30,31)/t17-,18-,20+,23-/m0/s1
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| Chemical Name |
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic 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) |
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 | 2.1398 mL | 10.6988 mL | 21.3977 mL | |
| 5 mM | 0.4280 mL | 2.1398 mL | 4.2795 mL | |
| 10 mM | 0.2140 mL | 1.0699 mL | 2.1398 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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