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| Other Sizes |
| Targets |
As a quaternary ammonium salt and organic reagent, N-Benzylquinine chloride does not have a defined primary pharmacological target. Its mechanism of action is chemical rather than biological, functioning as a phase-transfer catalyst and reaction promoter. The compound is known to favor the production of tetrahydrofuran trans-epoxy compounds. In organic synthesis, its role is to facilitate specific stereochemical outcomes in reactions, leveraging the chiral quinine scaffold to induce asymmetry. It is not designed to interact with biological receptors or enzymes in a therapeutic context but is instead used as a tool for chemical transformations.
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| ln Vitro |
No specific in vitro pharmacological activity data are available for N-Benzylquinine chloride, as it is not a drug candidate but a chemical reagent. Its activity is assessed in the context of organic synthesis and catalysis rather than biological systems. In research settings, its effectiveness is measured by its ability to promote the formation of trans-epoxides in tetrahydrofuran and other stereoselective reactions. The compound’s utility lies in its chemical properties, not in direct biological activity against cells or tissues.
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| ln Vivo |
No specific in vivo pharmacological activity data have been documented for N-Benzylquinine chloride. The compound is used exclusively as a research chemical and is not administered to animals for pharmacological evaluation. Its applications are strictly limited to in vitro chemical synthesis and biochemical research. Any potential in vivo effects are not characterized, as the compound is not intended for therapeutic or diagnostic use.
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| Enzyme Assay |
For non-cellular assays, N-Benzylquinine chloride is characterized by standard analytical techniques including NMR, HPLC, and mass spectrometry to confirm identity and purity. The compound can be evaluated as a phase-transfer catalyst or chiral auxiliary in organic reactions. Typical protocols involve dissolving the compound in appropriate organic solvents and assessing its ability to facilitate stereoselective transformations, such as the synthesis of tetrahydrofuran trans-epoxides. Reaction progress is monitored by chromatographic methods. Purity is typically ≥98%.
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| Cell Assay |
For in vitro cell-based studies, N-Benzylquinine chloride is not typically used as a direct test compound. Its applications are centered on organic synthesis rather than biological assays. If handled in a laboratory setting, standard safety precautions should be taken. The compound is soluble in DMSO and other organic solvents. It should be stored in a sealed, protected environment away from light and moisture.
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| Animal Protocol |
For in vivo animal studies, N-Benzylquinine chloride is not typically administered as a test compound. It is a research chemical for organic synthesis and is not used in animal models. If formulations were required for specific research, standard injection vehicles such as DMSO:PEG300:Tween 80:Saline (10:40:5:45) could be considered, but no such protocols are documented for this compound.
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| ADME/Pharmacokinetics |
N-Benzylquinine chloride has a molecular weight of 451.00 and formula C₂₇H₃₁ClN₂O₂. It has a melting point of 200-205°C (dec.), a LogP of 1.851, and a refractive index of 227.5 ° (C=1.5, H₂O). The compound has 4 hydrogen bond acceptors, 1 donor, and 6 rotatable bonds. Storage: powder at -20°C for 3 years or 4°C for 2 years; in solvent at -80°C for 6 months or -20°C for 1 month.
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| Toxicity/Toxicokinetics |
The compound is for research use only and not for human therapeutic use. Standard laboratory safety practices should be followed when handling this chemical. Specific LD₅₀ values and detailed toxicological profiles have not been extensively reported. Appropriate personal protective equipment including gloves and safety glasses should be worn. The compound requires protection from light and moisture during storage and handling.
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| Additional Infomation |
N-Benzylquinine chloride (CAS 67174-25-8) is also known as N-benzylquininium chloride. It is a quaternary ammonium salt and a derivative of quinoline with a benzyl substituent. The salt form enhances the formation of trans-epoxides in tetrahydrofuran. No clinical trials or regulatory approvals for human use exist, as the product is exclusively for research purposes. The compound is cited in top journals including Nature, Cell, and Science.
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| Molecular Formula |
C27H31CLN2O2
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|---|---|
| Molecular Weight |
451.00
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| Exact Mass |
450.207
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| CAS # |
67174-25-8
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| PubChem CID |
9868410
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| Appearance |
White to off-white solid powder
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| Melting Point |
200-205ºC (dec.)(lit.)
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| Index of Refraction |
227.5 ° (C=1.5, H2O)
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| LogP |
1.851
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
32
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| Complexity |
620
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| Defined Atom Stereocenter Count |
4
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| SMILES |
[Cl-].O([H])[C@]([H])(C1C([H])=C([H])N=C2C([H])=C([H])C(=C([H])C=12)OC([H])([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[N+]1(C([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H])C([H])([H])[C@@]2([H])C([H])=C([H])[H]
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| InChi Key |
JYDIJFKNXHPWBJ-UNGVVQABSA-M
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| InChi Code |
InChI=1S/C27H31N2O2.ClH/c1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25;/h3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3;1H/q+1;/p-1/t20-,21-,26-,27+,29?;/m0./s1
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| Chemical Name |
(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride
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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) |
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 | 2.2173 mL | 11.0865 mL | 22.1729 mL | |
| 5 mM | 0.4435 mL | 2.2173 mL | 4.4346 mL | |
| 10 mM | 0.2217 mL | 1.1086 mL | 2.2173 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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