![1,4-Dioxaspiro[4.5]decan-8-one](/upload/1124/V65281.png)
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| Targets |
1,4-Dioxaspiro[4.5]decan-8-one does not have a defined biological target as it is a synthetic intermediate rather than a pharmacologically active compound. Its function is chemical: it serves as a masked diketone in organic synthesis, protecting the 1,4-cyclohexanedione functionality. When used in the synthesis of analgesic compounds or dopamine reuptake probes, the final products may target opioid receptors or the dopamine transporter. The spiro acetal protecting group is cleaved under acidic conditions to reveal the diketone for further functionalization. The compound itself is not evaluated for biological activity.
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| ln Vitro |
1,4-Cyclohexanedione is employed in the synthesis of several strong analgesic substances. Additionally, 1,4-cyclohexanedione has been utilized as a building component in the manufacture of tritium-labeled probes for dopamine reuptake complex autoradiographic investigations.
As a chemical intermediate, 1,4-dioxaspiro[4.5]decan-8-one exhibits no intrinsic pharmacological activity in vitro. Its utility is demonstrated in the preparation of potent analgesic compounds and tritium-labeled probes for dopamine reuptake studies. The compound is also used in the synthesis of pharmaceutical and liquid crystal materials. In cell-based assays, the compound itself is not tested for biological activity. Instead, the products synthesized from this reagent are evaluated for their pharmacological properties. The compound is used exclusively as a chemical intermediate. |
| ln Vivo |
1,4-Dioxaspiro[4.5]decan-8-one does not exhibit in vivo biological activity as it is not a therapeutic agent. The compound is used as a building block in the synthesis of analgesic compounds and dopamine reuptake probes. Any in vivo effects would be associated with the final products synthesized from this intermediate, not with the intermediate itself. The compound is not administered to animals in pharmacological studies and has no known physiological effects. Its role is strictly chemical—providing a protected diketone scaffold.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays are not applicable to 1,4-dioxaspiro[4.5]decan-8-one as it is not a biologically active compound. Standard characterization protocols for this reagent include nuclear magnetic resonance (¹H NMR, ¹³C NMR) and mass spectrometry to confirm structure and purity. Melting point determination (74-76°C) and HPLC analysis are used for quality control. For synthetic applications, typical reactions involve deprotection of the acetal under acidic conditions to reveal the 1,4-cyclohexanedione, followed by condensation with amines or other nucleophiles to form analgesic compounds or dopamine reuptake probes.
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| Cell Assay |
Cell-based experiments are not performed with 1,4-dioxaspiro[4.5]decan-8-one itself, as it is a chemical reagent rather than a test compound for biological activity. When the compound is used to synthesize drug candidates (e.g., analgesic compounds or dopamine reuptake probes), those products may be tested in cell culture using standard protocols. Typically, final compounds are dissolved in DMSO and diluted in culture medium. Cells are incubated for 24-72 hours, and effects on cell viability or specific signaling pathways are measured. The intermediate itself is not evaluated in cellular systems.
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| Animal Protocol |
In vivo animal studies are not conducted with 1,4-dioxaspiro[4.5]decan-8-one, as it is a research reagent for chemical synthesis. When the compound is used to synthesize drug candidates, those final products undergo standard preclinical evaluation. Typical protocols for drug candidates include pharmacokinetic studies in rodents (oral or intravenous administration, blood sampling for LC-MS/MS analysis), efficacy studies in pain models for analgesic compounds or dopamine reuptake studies, and toxicology studies. These studies evaluate the safety and efficacy of the final drug molecules.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 1,4-dioxaspiro[4.5]decan-8-one are not characterized as it is not a drug substance. Based on its physicochemical properties (molecular weight 156.18, logP approximately 0.5-1.0), the compound would be expected to have moderate oral bioavailability if administered. The spiro acetal may be hydrolyzed in vivo to release the diketone. However, the compound is not intended for human exposure and has not been evaluated in formal pharmacokinetic studies. For drug candidates synthesized from this intermediate, pharmacokinetic properties are determined as part of drug development.
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| Toxicity/Toxicokinetics |
Toxicological data for 1,4-dioxaspiro[4.5]decan-8-one are limited as it is a research reagent. Standard laboratory safety precautions should be followed when handling this compound, including the use of gloves, safety glasses, and working in a fume hood. The compound should be stored in a cool, dark place under inert gas, protected from moisture and light. No acute toxicity data are available. The compound is not intended for drug, household, or other uses.
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| Additional Infomation |
1,4-Dioxaspiro[4.5]decan-8-one is a versatile building block in medicinal chemistry for the synthesis of analgesic compounds and tritium-labeled probes for dopamine reuptake studies. It is also used in the synthesis of pharmaceutical and liquid crystal materials. The compound's spiro acetal structure provides a masked 1,4-diketone functionality that can be selectively deprotected. It has not undergone clinical trials and is not approved as a pharmaceutical. Its mechanism of action is chemical—serving as a protected diketone scaffold for the synthesis of biologically active molecules.
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| Molecular Formula |
C8H12O3
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| Molecular Weight |
156.18
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| Exact Mass |
156.078
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| CAS # |
4746-97-8
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| PubChem CID |
567415
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| Appearance |
White to light yellow solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
268.3±40.0 °C at 760 mmHg
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| Melting Point |
70-73 °C(lit.)
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| Flash Point |
106.7±13.8 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.489
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| LogP |
-0.08
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
11
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| Complexity |
158
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C12(CCC(=O)CC1)OCCO2
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| InChi Key |
VKRKCBWIVLSRBJ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H12O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-6H2
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| Chemical Name |
1,4-dioxaspiro[4.5]decan-8-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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 | 6.4029 mL | 32.0143 mL | 64.0287 mL | |
| 5 mM | 1.2806 mL | 6.4029 mL | 12.8057 mL | |
| 10 mM | 0.6403 mL | 3.2014 mL | 6.4029 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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