| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
(S)-4-Isopropyl-2-oxazolidinone does not have a defined pharmacological target of its own. It is a chiral auxiliary and building block used in asymmetric synthesis. The compound provides a structural basis and research tool for the design and screening of novel drug candidates. It is also used as a chiral ligand in dirhodium(II) complexes.
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|---|---|
| ln Vitro |
In vitro, (S)-4-isopropyl-2-oxazolidinone is primarily used as a chiral auxiliary and building block for asymmetric synthesis. It is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. The compound is commonly used in drug discovery, drug synthesis, and related research. It provides a structural basis and research tool for the design and screening of novel drug candidates.
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| ln Vivo |
In vivo activity data for (S)-4-isopropyl-2-oxazolidinone itself are not available, as the compound is not intended for direct in vivo administration. Rather, it is a chiral building block used in the synthesis of drug candidates that are subsequently evaluated in animal models. The compound's in vivo relevance is indirect, through the biological activities of the final pharmaceutical compounds derived from it.
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| Enzyme Assay |
For in vitro chemical synthesis, (S)-4-isopropyl-2-oxazolidinone is used as a chiral auxiliary in asymmetric synthesis. Standard protocols involve attaching the auxiliary to a substrate, performing the desired reaction with high stereoselectivity, and then removing the auxiliary to yield the enantiomerically enriched product. The compound is also used as a chiral ligand in dirhodium(II) complexes and in aldol addition reactions.
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| Cell Assay |
For in vitro cell-based experiments, (S)-4-isopropyl-2-oxazolidinone is used as a building block in the synthesis of compounds that are tested in cell viability, proliferation, and cytotoxicity assays. The compound itself is not typically evaluated in cell-based assays. Standard cell culture protocols for test compounds synthesized using this chiral auxiliary involve dissolving the final product in DMSO and diluting to working concentrations.
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| Animal Protocol |
In vivo animal studies using (S)-4-isopropyl-2-oxazolidinone are conducted on the final drug compounds synthesized from it, not on the chiral auxiliary itself. For pharmaceutical candidates derived using this building block, efficacy studies would typically be performed in mouse models of the relevant disease. Standard in vivo protocols involve administration to rodents via oral gavage or intraperitoneal injection, with appropriate pharmacokinetic and pharmacodynamic endpoints.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of (S)-4-isopropyl-2-oxazolidinone as a standalone compound are not characterized in the literature. The compound has a molecular weight of 129.16 g/mol, which is within the favorable range for oral bioavailability. The compound is a solid. Empirical pharmacokinetic data are not available for this chiral auxiliary compound.
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| Toxicity/Toxicokinetics |
(S)-4-Isopropyl-2-oxazolidinone is a research chemical and should be handled with appropriate laboratory safety precautions. As an oxazolidinone derivative, it may cause skin and eye irritation. The compound is classified as a combustible solid. Specific LD₅₀ values, acute toxicity classifications, and chronic toxicity data are available from safety data sheets. Standard safety practices include the use of personal protective equipment.
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| Additional Infomation |
(S)-4-Isopropyl-2-oxazolidinone (CAS 17016-83-0) is primarily a research-grade chiral building block, not an FDA-approved pharmaceutical drug. Its primary applications are as a chiral auxiliary in asymmetric synthesis for controlling stereochemistry in reactions such as aldol condensations and Diels-Alder cycloadditions. The compound is also used as a chiral ligand in dirhodium(II) complexes and as a scaffold for drug discovery. No clinical trials or approved indications exist for this compound.
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| Molecular Formula |
C6H11NO2
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|---|---|
| Molecular Weight |
129.16
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| Exact Mass |
129.078
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| CAS # |
17016-83-0
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| PubChem CID |
7157133
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| Appearance |
White to off-white solid powder
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
291.1±7.0 °C at 760 mmHg
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| Melting Point |
70-73 °C(lit.)
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| Flash Point |
129.9±18.2 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.440
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| LogP |
1.04
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
9
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| Complexity |
122
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| Defined Atom Stereocenter Count |
1
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| SMILES |
O1C(N([H])[C@]([H])(C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=O
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| InChi Key |
YBUPWRYTXGAWJX-RXMQYKEDSA-N
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| InChi Code |
InChI=1S/C6H11NO2/c1-4(2)5-3-9-6(8)7-5/h4-5H,3H2,1-2H3,(H,7,8)/t5-/m1/s1
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| Chemical Name |
(4S)-4-propan-2-yl-1,3-oxazolidin-2-one
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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 (~774.2 mM; with ultrasonication)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (19.36 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 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 DMSO stock solution (25.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and 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 (19.36 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 DMSO stock solution (25.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (19.36 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 DMSO stock solution (25.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.7423 mL | 38.7117 mL | 77.4234 mL | |
| 5 mM | 1.5485 mL | 7.7423 mL | 15.4847 mL | |
| 10 mM | 0.7742 mL | 3.8712 mL | 7.7423 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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