| Size | Price | Stock | Qty |
|---|---|---|---|
| 100mg |
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| 250mg | |||
| Other Sizes |
| Targets |
Hexacyclen does not have a defined biological target as it is a chemical reagent and pharmaceutical intermediate rather than a pharmacologically active drug. However, as a macrocyclic polyamine, it has the ability to bind metal ions and interact with negatively charged biomolecules through electrostatic interactions. Its nitrogen atoms can form hydrogen bonds and coordinate with metal centers. The compound's function in biomedical applications is primarily physicochemical—chelating metal ions and solubilizing urinary calculi. Specific protein targets have not been identified, and the compound is not designed for receptor-mediated activity.
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| ln Vitro |
Hexacyclen is a biochemical reagent that can be utilized in life science research as an organic compound or biological material.
Hexacyclen exhibits no intrinsic pharmacological activity in vitro as it is a chemical reagent. Its utility is demonstrated in its role as a pharmaceutical intermediate and as a solubilizer for urinary calculi. The compound's chelating properties make it useful for binding metal ions in various applications. In cell-based assays, the compound itself is not tested for biological activity. Instead, it is used as a building block for the synthesis of more complex molecules or as a reagent in biochemical applications. No specific in vitro pharmacological data, including IC₅₀ values or cytotoxicity profiles, are available. |
| ln Vivo |
Hexacyclen does not exhibit in vivo biological activity as it is not a therapeutic agent. Its role as a solubilizer for urinary calculi suggests potential utility in treating kidney stones, but this is a physicochemical effect rather than receptor-mediated pharmacological activity. The compound is not used as a drug and has not been evaluated in animal models for efficacy against any disease. Any in vivo effects would be associated with drug candidates synthesized from this intermediate, not with the compound itself. The compound is not administered to animals in standard pharmacological studies.
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| Enzyme Assay |
In vitro assays for hexacyclen focus on its metal-chelating properties rather than receptor binding. A typical protocol involves incubating the compound with metal ions (e.g., Cu²⁺, Zn²⁺, Fe³⁺) in buffered solutions and measuring complex formation using UV-Vis spectroscopy, potentiometry, or mass spectrometry. Stability constants (log K) are determined by titration methods. For urinary calculi solubilization studies, calcium oxalate crystals are incubated with varying concentrations of hexacyclen, and crystal dissolution is monitored by turbidity measurements or calcium ion-selective electrode analysis. Quality control includes NMR, HPLC, and purity analysis (≥98%).
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| Cell Assay |
In vitro cell culture experiments with hexacyclen are not standard as the compound is primarily a chemical reagent. If cellular studies are conducted, the compound is typically dissolved in aqueous media and added to cell culture at concentrations ranging from 1-100 µM to assess potential cytotoxicity or metal chelation effects. Standard cytotoxicity assays such as MTT or LDH release can be used to measure cell viability after 24-72 hours of exposure. The compound's high polarity and multiple amine groups suggest good water solubility but limited membrane permeability. No specific cell-based assays have been reported for this compound.
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| Animal Protocol |
In vivo animal experiments with hexacyclen are not conducted as the compound is a laboratory reagent rather than a test article. When the compound is used to synthesize drug candidates, those final products are subjected to animal studies following standard protocols: oral or intravenous administration, blood sampling for pharmacokinetic analysis, tissue collection for biodistribution studies, and histopathological examination for toxicity assessment. The reagent itself is not evaluated in vivo. Any toxicity or activity observed in such studies would be attributed to the drug candidate, not to the intermediate.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of hexacyclen are not characterized as it is not a drug substance. Based on its physicochemical properties (molecular weight 258.414, high water solubility due to six amine groups, logP approximately -1.5), the compound is expected to have very low oral bioavailability due to poor membrane permeability and high polarity. It would likely be distributed primarily in extracellular fluid and rapidly cleared via renal excretion. The compound may be metabolized via N-acetylation or oxidation of the amine groups. However, the compound is not intended for human exposure and has not been evaluated in formal pharmacokinetic studies.
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| Toxicity/Toxicokinetics |
Toxicological data for hexacyclen 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 contains multiple amine groups, which may cause skin and eye irritation. No acute toxicity data are available. The compound is not intended for drug, household, or other uses. It should be stored in a cool, dry place away from moisture and strong oxidizing agents.
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| Additional Infomation |
Hexacyclen is the nitrogen analog of 18-crown-6 and is also known as hexaaza-18-crown-6. It serves as a vital pharmaceutical intermediate and solubilizer for urinary calculi. The compound's six nitrogen atoms provide a strong chelating environment for metal ions, making it useful in coordination chemistry and catalysis. It has applications in the synthesis of metal-organic frameworks, sensors, and pharmaceutical compounds. Hexacyclen has not undergone clinical trials and is not approved as a pharmaceutical. Its mechanism of action is chemical—chelating metal ions and interacting with charged biomolecules through electrostatic and hydrogen bonding interactions.
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| Molecular Formula |
C12H30N6
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|---|---|
| Molecular Weight |
258.41
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| Exact Mass |
258.253
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| CAS # |
296-35-5
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| PubChem CID |
41779
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| Appearance |
Typically exists as solid at room temperature
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| Density |
0.9±0.1 g/cm3
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| Boiling Point |
449.8±40.0 °C at 760 mmHg
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| Melting Point |
147-152ºC
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| Flash Point |
243.9±22.4 °C
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| Vapour Pressure |
0.0±1.1 mmHg at 25°C
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| Index of Refraction |
1.424
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| LogP |
-3.51
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| Hydrogen Bond Donor Count |
6
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
18
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| Complexity |
108
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| Defined Atom Stereocenter Count |
0
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| SMILES |
N1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H]
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| InChi Key |
RVJABZUDCPZPPM-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C12H30N6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h13-18H,1-12H2
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| Chemical Name |
1,4,7,10,13,16-hexazacyclooctadecane
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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) |
H2O: 100 mg/mL (386.98 mM)
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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 | 3.8698 mL | 19.3491 mL | 38.6982 mL | |
| 5 mM | 0.7740 mL | 3.8698 mL | 7.7396 mL | |
| 10 mM | 0.3870 mL | 1.9349 mL | 3.8698 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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