| Targets |
(R)-2-Benzylsuccinic acid derivatives are known to interact with various biological targets including enzymes, receptors, and transporters. The chiral (R) configuration provides specific three-dimensional interactions with target proteins. The two carboxylic acid groups can participate in hydrogen bonding and ionic interactions, while the benzyl group provides hydrophobic contacts.
|
|---|---|
| ln Vitro |
In vitro studies have demonstrated that chiral succinic acid derivatives exhibit significant biological activities including enzyme inhibition and receptor modulation. The (R) stereochemistry may provide enhanced target selectivity and potency. Derivatives of this compound have been evaluated for various therapeutic applications.
|
| ln Vivo |
In vivo activity data are limited as this compound is primarily a synthetic intermediate. However, chiral dicarboxylic acid-based drugs have been developed for various therapeutic indications. The compound's role is to enable the synthesis of diverse chiral derivatives for biological evaluation.
|
| Enzyme Assay |
For enzyme inhibition assays, the compound is dissolved in DMSO and diluted in assay buffer. The target enzyme is incubated with varying concentrations (0.1-100 µM) at 25-37°C for 30-60 minutes. Enzyme activity is measured using appropriate detection methods. IC₅₀ values are calculated from dose-response curves using nonlinear regression analysis.
|
| Cell Assay |
For cell-based studies, relevant cell lines are cultured in DMEM or RPMI-1640 with 10% FBS at 37°C in 5% CO₂. Cells are seeded in 96-well plates and treated with synthesized derivatives at 0.1-100 µM for 24-72 hours. Cell viability is assessed using MTT or CellTiter-Glo assays. Target engagement is confirmed by appropriate biochemical assays.
|
| Animal Protocol |
For in vivo studies, derivatives are formulated in suitable vehicles and administered orally or intraperitoneally to rodents at 10-100 mg/kg. Efficacy is evaluated in disease models. Blood samples are collected for pharmacokinetic analysis. Tissues are harvested for histopathological and biomarker analysis at study termination.
|
| ADME/Pharmacokinetics |
(R)-2-Benzylsuccinic acid has a molecular weight of approximately 208.21 g/mol. The compound is typically stored as a solid at room temperature. It is soluble in organic solvents such as DMSO and methanol. The carboxylic acid groups provide handles for further derivatization through amide bond formation and esterification.
|
| Toxicity/Toxicokinetics |
Acute toxicity data are limited. Based on its structural class, dicarboxylic acid derivatives may cause skin, eye, and respiratory irritation. Standard laboratory safety practices should be followed. The compound should be stored in a cool, dry place away from light and moisture. Long-term toxicity and carcinogenicity studies have not been reported.
|
| Additional Infomation |
(R)-2-Benzylsuccinic acid is the (R)-enantiomer of 2-benzylsuccinic acid. It functions as an exogenous metabolite.
This compound is a chiral building block for synthesizing pharmaceuticals and bioactive molecules. The (R) stereochemistry provides specific three-dimensional properties for target engagement. It is a research chemical and is not an FDA-approved drug. |
| Exact Mass |
208.074
|
|---|---|
| CAS # |
21307-97-1
|
| PubChem CID |
444797
|
| Appearance |
Typically exists as solids at room temperature
|
| Density |
1.29
|
| Boiling Point |
331.4ºC at 760 mmHg
|
| Vapour Pressure |
6.23E-05mmHg at 25°C
|
| Index of Refraction |
1.567
|
| LogP |
1.405
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
4
|
| Rotatable Bond Count |
5
|
| Heavy Atom Count |
15
|
| Complexity |
231
|
| Defined Atom Stereocenter Count |
1
|
| InChi Key |
GTOFKXZQQDSVFH-SECBINFHSA-N
|
| InChi Code |
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
|
| Chemical Name |
(2R)-2-benzylbutanedioic acid
|
| HS Tariff Code |
2934.99.9146
|
| 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)
|
| 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
|
|---|---|
| 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.) |
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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
