| Size | Price | Stock | Qty |
|---|---|---|---|
| 50g |
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| Other Sizes |
| Targets |
(S)-Methyl 3-hydroxybutanoate does not have a defined primary drug target as it is a synthetic intermediate and chemical reagent rather than a therapeutic agent. As a chiral building block, it is used to introduce the (S)-3-hydroxybutyrate moiety into drug candidates and natural product analogs. The compound's structural similarity to β-hydroxybutyrate, a ketone body, suggests potential interactions with enzymes involved in fatty acid metabolism and ketone body utilization. However, the compound itself is not designed to bind to specific biological targets; its utility lies in its role as a building block for pharmacologically active compounds.
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| ln Vitro |
(S)-Methyl 3-hydroxybutanoate is an organic substance or biomaterial that can be utilized as a biochemical reagent in life science research.
As a synthetic intermediate, (S)-Methyl 3-hydroxybutanoate is not typically evaluated for direct in vitro biological activity against specific molecular targets. The compound serves as a precursor for biologically active molecules rather than possessing intrinsic pharmacological activity. Its primary applications are in organic synthesis as a chiral building block for pharmaceuticals and naturally occurring compounds. Any biological activity observed would be incidental and not the intended purpose of the compound. |
| ln Vivo |
The compound itself is not typically evaluated for in vivo activity as it is a synthetic intermediate. Drug candidates synthesized from (S)-Methyl 3-hydroxybutanoate may be evaluated in animal models for various indications, but the biological activity is attributed to the final drug molecule rather than the intermediate. The compound's primary applications remain in chemical synthesis and medicinal chemistry research as a versatile chiral building block.
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| Enzyme Assay |
Cell-free biochemical assays involving (S)-Methyl 3-hydroxybutanoate typically focus on its use as a synthetic reagent. In organic synthesis, the compound can be used as a chiral building block for the preparation of various derivatives. A standard protocol for ester hydrolysis involves treating the compound with aqueous base (e.g., NaOH or LiOH) in THF or methanol at room temperature, followed by acidification to isolate the (S)-3-hydroxybutyric acid product. The compound's enantiomeric purity is verified by chiral HPLC or GC. Reactions are monitored by TLC and products are characterized by NMR spectroscopy.
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| Cell Assay |
Cell-based assays are not typically performed with (S)-Methyl 3-hydroxybutanoate as the compound is a chemical reagent rather than a drug candidate. If evaluating the biological activity of compounds synthesized from this intermediate, standard cell-based protocols would apply depending on the target indication. For example, metabolic studies may use hepatocytes or adipocytes treated with the synthesized compound to assess effects on fatty acid oxidation or ketone body metabolism. The intermediate itself may be used as a control.
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| Animal Protocol |
In vivo studies are not typically conducted with (S)-Methyl 3-hydroxybutanoate itself. For drug candidates synthesized using this intermediate, standard in vivo efficacy studies involve rodent models of the target disease. The ester group may be hydrolyzed in vivo to the corresponding (S)-3-hydroxybutyric acid, which is a naturally occurring ketone body. This metabolic conversion could contribute to the overall pharmacokinetic and pharmacodynamic profile of the final drug.
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| ADME/Pharmacokinetics |
As a chemical reagent rather than a drug, comprehensive pharmacokinetic data for (S)-Methyl 3-hydroxybutanoate is not available. The compound's molecular weight is 118.13 g/mol. The compound is a liquid at room temperature with a density of 1.071 g/mL. The methyl ester is likely to be hydrolyzed by esterases in vivo to the corresponding acid. For drug molecules synthesized from this intermediate, ADME properties depend on the final structure. The compound's fruity characteristics suggest it may be volatile.
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| Toxicity/Toxicokinetics |
Toxicological data specific to (S)-Methyl 3-hydroxybutanoate is limited. As a flavor and fragrance ingredient, it is used in small amounts and is generally considered safe at typical exposure levels. As with all chemical reagents, standard laboratory safety precautions should be observed when handling this compound. For drug candidates synthesized using this intermediate, comprehensive toxicological evaluation is required as part of the drug development process.
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| Additional Infomation |
(S)-Methyl 3-hydroxybutanoate is a research chemical and synthetic intermediate rather than an approved pharmaceutical agent. No clinical trials or regulatory approvals exist for this compound itself. It is commercially available from various chemical suppliers for research purposes only. The compound's primary value lies in its utility as a chiral building block in organic synthesis for the preparation of various drugs and naturally occurring compounds. Its (S)-configuration enables the synthesis of enantiomerically pure compounds, which is critical in pharmaceutical development. The compound is also used as a flavor and fragrance ingredient.
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| Molecular Formula |
C5H10O3
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|---|---|
| Molecular Weight |
118.13
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| Exact Mass |
118.063
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| CAS # |
53562-86-0
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| PubChem CID |
6950307
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.071 g/mL at 25 °C(lit.)
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| Boiling Point |
63 °C10 mm Hg(lit.)
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| Flash Point |
161 °F
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| Index of Refraction |
n20/D 1.422
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| LogP |
-0.2
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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 |
3
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| Heavy Atom Count |
8
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| Complexity |
79.7
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| Defined Atom Stereocenter Count |
1
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| SMILES |
O([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H]
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| InChi Key |
LDLDJEAVRNAEBW-BYPYZUCNSA-N
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| InChi Code |
InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1
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| Chemical Name |
methyl (3S)-3-hydroxybutanoate
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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 | 8.4653 mL | 42.3263 mL | 84.6525 mL | |
| 5 mM | 1.6931 mL | 8.4653 mL | 16.9305 mL | |
| 10 mM | 0.8465 mL | 4.2326 mL | 8.4653 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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