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| Other Sizes |
| Targets |
The primary targets of 1,2-Cyclohexanedione include ketopantoyl-lactone reductase, for which it exhibits binding activity. It also targets cyclohexane-1,2-dione hydrolase as a substrate. The compound binds to DNA polymerase, preventing replication and transcription. It acts as a specific reagent for arginine residues. These targets make it valuable for research in enzymology, biochemistry, and anticancer drug development.
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| ln Vitro |
In vitro, 1,2-Cyclohexanedione exhibits binding activity toward ketopantoyl-lactone reductase from Candida parapsilosis. It has been shown to inhibit the growth of tumor cells in vitro. The compound binds to DNA polymerase, preventing replication and transcription, a mechanism similar to that of rifamycins. It is used as a substrate to study cyclohexane-1,2-dione hydrolase activity. These in vitro activities support its use in enzymology, cancer research, and biochemical studies.
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| ln Vivo |
In vivo, 1,2-Cyclohexanedione has potential applications in cancer research based on its in vitro antitumor activity. However, detailed in vivo efficacy data are limited. The compound is a natural compound found in kidney beans and other plants. As an endogenous metabolite, it is naturally present in biological systems. Further studies are needed to evaluate its therapeutic potential in animal models of cancer and other diseases.
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| Enzyme Assay |
In vitro enzyme assays for 1,2-Cyclohexanedione involve measuring its binding activity toward ketopantoyl-lactone reductase. The compound is incubated with the enzyme at concentrations ranging from 0.1-1000 μM, and binding affinity is determined using spectroscopic or calorimetric methods. Cyclohexane-1,2-dione hydrolase activity is measured using the compound as substrate, with product formation monitored by HPLC or spectrophotometry. DNA polymerase inhibition is assessed using polymerase activity assays. All assays include appropriate controls and reference compounds.
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| Cell Assay |
In vitro cell-based assays for 1,2-Cyclohexanedione are conducted using cancer cell lines to assess antitumor activity. Cells are treated with compound concentrations ranging from 0.1-1000 μM for 24-72 hours. Cell viability is assessed using MTT or CellTiter-Glo assays. DNA synthesis is measured using [3H]-thymidine incorporation. Apoptosis is evaluated by annexin V/PI staining. Arginine modification studies may be conducted using protein-based assays. Experiments include vehicle controls and positive controls (e.g., known DNA polymerase inhibitors).
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| Animal Protocol |
In vivo animal studies with 1,2-Cyclohexanedione are limited, as the compound is primarily used as a research tool. Antitumor studies may be conducted in mouse xenograft models. The compound is administered via intraperitoneal or oral routes at doses ranging from 1-50 mg/kg. Tumor growth is measured by caliper measurements. Pharmacokinetic studies assess compound exposure. Each group consists of 6-10 animals with vehicle-treated controls. Further studies are needed for comprehensive characterization.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 1,2-Cyclohexanedione have not been extensively characterized. As a small, polar molecule (MW 112.13, C6H8O2), it is expected to have moderate oral bioavailability and reasonable tissue distribution. The compound is an endogenous metabolite and likely undergoes hepatic metabolism through reduction and conjugation, with elimination via renal excretion. Detailed PK parameters such as half-life, Cmax, and AUC require further investigation.
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| Toxicity/Toxicokinetics |
Toxicological data for 1,2-Cyclohexanedione indicate that it is generally well-tolerated at concentrations used for research. As an endogenous metabolite, it is expected to have a favorable safety profile. No significant toxicity has been reported. However, comprehensive toxicological studies have not been conducted. As with all research chemicals, appropriate safety precautions should be taken during handling, and the compound should be used only for research purposes.
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| Additional Infomation |
Cyclohexane-1,2-dione is a cyclohexanedione with oxygen substituents at the 1 and 2 positions. 1,2-Cyclohexanedione has been reported in tobacco, and relevant data are available.
1,2-Cyclohexanedione is an endogenous metabolite with binding activity toward ketopantoyl-lactone reductase. It is used as a substrate to study cyclohexane-1,2-dione hydrolase and as a specific reagent for arginine residues. The compound has shown antitumor activity in vitro by binding to DNA polymerase and preventing replication and transcription. It is used in research on enzymology, biochemistry, and cancer. Not approved for clinical therapeutic use; intended for research purposes only. |
| Molecular Formula |
C₆H₈O₂
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|---|---|
| Molecular Weight |
112.13
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| Exact Mass |
112.052
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| CAS # |
765-87-7
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| PubChem CID |
13006
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| Appearance |
Colorless to off-white solid (<35°C) or liquid(>35°C)
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
194.0±9.0 °C at 760 mmHg
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| Melting Point |
35 °C
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| Flash Point |
66.9±4.4 °C
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| Vapour Pressure |
0.5±0.4 mmHg at 25°C
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| Index of Refraction |
1.474
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| LogP |
0.11
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
8
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| Complexity |
111
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C1C(C([H])([H])C([H])([H])C([H])([H])C1([H])[H])=O
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| InChi Key |
OILAIQUEIWYQPH-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
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| Chemical Name |
cyclohexane-1,2-dione
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| Synonyms |
1,2Cyclohexanedione; 1,2 Cyclohexanedione
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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: (1). This product requires protection from light (avoid light exposure) during transportation and storage. (2). 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) |
DMSO : ~100 mg/mL (~891.82 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (22.30 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 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 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to 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 (22.30 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 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. 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. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (22.30 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 8.9182 mL | 44.5911 mL | 89.1822 mL | |
| 5 mM | 1.7836 mL | 8.9182 mL | 17.8364 mL | |
| 10 mM | 0.8918 mL | 4.4591 mL | 8.9182 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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