Sedative and anticonvulsant which is neuroprotective in a number of animal models. Prevents the degeneration of serotonergic nerve terminals induced by MDMA ('Ecstasy').
This compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.
External Descriptors
Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Solvent:water, Max Conc. mg/mL: 19.81, Max Conc. mM: 100
Sensibilidade
Hygroscopic
Ponto de fusão (°C)
136 °C
Peso molecular
198.110 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
196.983 Da
Monoisotopic Mass
196.983 Da
Topological Polar Surface Area
41.100 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
89.100
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
Calculadoras de soluções
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Dilution Calculator
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Reconstitution Calculator
Revisões
Avaliações dos Clientes
Application Protocols
General stock and dilution protocol (research use only)
Allow vial to equilibrate to room temperature in a desiccator before opening.
Prepare a primary stock at a defined concentration (e.g., 10–50 mM) in anhydrous DMSO or in water. Record whether concentration is expressed as salt or free base; adjust using the CoA assay if needed.
For plate-based assays, dilute the stock into assay buffer with thorough mixing to reach the desired final concentration. Keep final DMSO ≤1–2% v/v unless assay permits more.
If precipitation is observed, warm gently, sonicate, or adjust pH slightly acidic (for aqueous solutions) to re-dissolve. Filter through 0.22 µm if clarity is required.
LC–MS reference solution preparation (example)
Weigh an accurate portion by analytical balance, dissolve in MeOH or ACN:water (1:1) to prepare a 1.0 mg/mL intermediate, then dilute to 0.1 mg/mL or 1–10 µg/mL as needed. Store aliquots at −20°C protected from light; verify stability monthly by system suitability injections.
Record-keeping
Document lot number, salt/base equivalency, solvent, and storage conditions for traceability.
Biological Roles
Context (research only)
Chlormethiazole (clomethiazole) derivatives are described in the literature as CNS-active small molecules. In research settings, the hydrochloride salt is used as a tool compound for probing neuronal receptor systems, synaptic modulation, and ion channel function in vitro. No medical or clinical claims are made for this catalog item.
Basic heteroaromatic salts typically display high aqueous solubility, enabling preparation of reproducible dosing solutions for cell-free assays and certain cell-based assays when carefully diluted from DMSO stocks.
Protonation state may influence membrane permeability and target engagement; pH of assay buffer can modulate the fraction of protonated vs. neutral species (for the free base), which in turn may affect observed activity.
Experimental use cases
Reference control compound in receptor binding or electrophysiology method development.
Benchmarking tool for assessing assay dynamic range and lot-to-lot assay performance.
Always verify concentration by analytical assay when performing dose–response studies and report any salt-to-base conversions explicitly. This product is for research use only.
Buffer Applications
This compound is not a buffer reagent and is not typically used to set or maintain pH. However, practical buffer considerations are relevant for preparing solutions for assays.
Practical guidance (general)
Prepare primary stock in DMSO or water. For aqueous working solutions, use physiological or assay buffers (e.g., PBS, HEPES, or phosphate buffers) at neutral to mildly acidic pH to keep the hydrochloride salt in solution.
Add stock slowly to stirred buffer to minimize local supersaturation. Final DMSO content of 0.1–1% v/v is common in plate-based assays, subject to assay tolerance.
Filter sterilize aqueous working solutions for cell-based assays if required by protocol.
Compatibility
Strongly basic buffers can convert the hydrochloride salt to its free base and reduce solubility; avoid pH > 8 unless intentional and validated.
Green Alternatives
For this item, greener considerations relate mainly to solvent and workflow choices rather than substitution of the active structure.
Preferable media and practices (general guidance)
Use water or aqueous buffers whenever feasible; the hydrochloride salt is typically water compatible.
Opt for ethanol over methanol where assay tolerates, and ACN over halogenated solvents for analytics.
Prepare concentrated DMSO stocks to minimize solvent usage, followed by aqueous dilution.
Comparison of common choices (general/literature)
Water/buffer: Highest EHS profile benefit; may require pH control to maintain solubility.
Ethanol: Renewable origin possible; good solvency but consider assay sensitivity.
DMSO: Excellent solvency; handle with care due to skin permeation; minimize volumes.
Waste minimization
Implement microscale screening plates to reduce per-assay mass and solvent volumes.
Use inline SPE or trap/column focusing to reduce organic mobile phase consumption during LC method development.
No direct “green structural alternative” is appropriate here because the compound identity is fixed for research/library purposes.
Pharmaceutical Uses
No therapeutic or clinical claims are made for this catalog item. Content below pertains only to laboratory and manufacturing support contexts.
Reference and analytical roles (general)
May be used as a reference standard or system suitability compound for developing and validating analytical methods (HPLC/LC–MS) targeting basic, thiazole-containing small molecules.
Useful as a spike/recovery standard in sample preparation workflow qualification (protein precipitation, SPE, or microsampling) due to expected good solubility of the hydrochloride salt.
Formulation research (preclinical/lab)
Salt form facilitates aqueous stock preparation for in vitro dosing studies; excipient screening can include common co-solvents (PEG 400, ethanol) and buffers to evaluate stability.
Regulatory status
Pharmacopoeial monograph status is not provided here. For regulated work, obtain an authenticated reference standard with appropriate certification if required.
Always consult your QA unit and applicable guidelines when using any compound as a reference or system suitability control.
Physical Properties
Only limited item-specific physico-chemical data are provided for this catalog entry.
Item-specific values
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Storage and logistics (from Product Data)
Storage conditions: Room temperature
Shipped: Normal conditions
General physicochemical expectations (literature/general; not item specifications)
Form: Hydrochloride salts of small heteroaromatics are typically crystalline solids, often hygroscopic to mildly hygroscopic.
Solubility: Hydrochloride salts are generally highly soluble in water and polar protic media; good solubility is also expected in DMSO and methanol. For aqueous work, pH adjustment may further enhance solubility.
Partitioning: Converting the free base to the HCl salt increases polarity and decreases logP relative to the base, favoring aqueous compatibility.
Volatility: Negligible; nonvolatile solid.
For numerical values such as melting point, density, pKa, logP, and refractive index, consult primary literature or the product CoA/Spec Sheet. Do not use literature numbers as specifications for this specific lot without verification.
Quality and Grades
Item-specific grade/purity
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
How to interpret grades (general guidance)
Research grade: Suitable for discovery chemistry, screening, and general laboratory use. Lot-specific CoA typically includes purity by HPLC/GC and identity by NMR/HRMS when applicable.
Analytical/reference grade: Intended for use as a reference standard; comes with authenticated identity and quantitative purity data and often assay value on as-is basis.
Considerations for hydrochloride salts
Salt form may contain variable residual solvent or water of hydration. If your application demands exact assay on free base, convert using the lot-specific assay and counterion content from the CoA.
For LC/UV work, evaluate the UV background of excipients or stabilizers if present. This listing does not specify any stabilizer.
Recommendations
Request and review the CoA for: assay (%), residual solvents, water content (KF), and counterion content (chloride by argentimetric or ion chromatography) if critical to your application.
Verify salt-to-base conversion factor prior to preparing concentration-critical stock solutions in screening or QSAR studies.
Reaction and Applications
Manufacturer applications
Listed within a small-molecule/compound library for research use. Common uses include method development, bioassay screening, and as a reference material for analytical workflows.
Research applications (general/literature)
Tool compound: Frequently used as a reference small molecule in CNS-related receptor/channel assay development in vitro (no clinical use claims; research only).
Analytical: Serves as a system suitability and retention marker for basic heteroaromatics in LC–MS method development.
Practical tips
Stock preparation: Dissolve in dry DMSO or water; filter (0.22 µm PTFE/nylon for organic, PES for aqueous) if particulate is observed.
Salt-to-base calculations: When reporting molarity of the active free base, correct for counterion mass using the lot-specific assay from the CoA.
pH control: Keep solutions near neutral to mildly acidic to maintain the hydrochloride salt in solution; strong base can free-base the compound and lead to precipitation.
Synthetic context
While primarily used as a final compound, the free base (literature) contains a nucleophilic heteroaromatic nitrogen whose protonation state modulates reactivity. For transformations requiring nonpolar media or neutral nucleophilicity, convert to the free base prior to use.
Reaction Conditions
Because this product is typically used as a final research compound or analytical reference, specific synthetic reaction conditions are not generally applicable to its routine use. For laboratories that must manipulate the compound, the following general guidance applies (literature/general):
Free-basing
Dissolve the hydrochloride salt in water, adjust to basic pH (e.g., saturated NaHCO3 or dilute NaOH) at 0–25°C, extract the free base into an organic solvent (EtOAc, DCM), dry, and use immediately. Verify identity and purity by NMR/LC–MS.
Stock solution preparation
DMSO stocks: 10–50 mM typical for screening; vortex and sonicate as needed. Filter if necessary.
Aqueous stocks: Use buffered water (pH 6–7.4). Avoid strong base that may cause free-basing and precipitation.
Stability checks
Short benchtop exposures at room temperature are generally acceptable for solution preparation. For long-term solutions, store refrigerated or frozen and protect from light as a precaution, and confirm stability by LC.
Note: No yield, rate, or catalyst data are relevant here because the item is not supplied for use in named synthetic transformations.
Safety and Handling
GHS classification and statements
Signal word: Not specified for this item; refer to SDS.
Hazard statements (H-): Not specified for this item; refer to SDS.
Pictograms: Not specified for this item; refer to SDS.
General laboratory precautions (good practice; consult SDS for authoritative guidance)
Avoid inhalation of dust or aerosols; handle solids in a fume hood when weighing.
Wear appropriate PPE: lab coat, safety glasses, and nitrile gloves. For large-scale handling, consider splash protection and double-gloving.
Avoid contact with strong oxidizers and strong bases/acids unless intentional for formulation; hydrochloride salts can release HCl upon strong base addition.
Hygroscopic tendency is common for amine/heteroaromatic hydrochloride salts; keep containers tightly closed and minimize atmospheric exposure.
If dissolved in DMSO or alcohols, prevent skin contact due to enhanced dermal penetration of solvents.
First-aid overview (non-exhaustive; defer to SDS)
Inhalation: Move to fresh air; seek medical advice if symptoms persist.
Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; obtain medical attention as needed.
Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
Spill and disposal
Collect solids carefully; for solutions, absorb with inert material. Dispose of contents/container according to institutional and local regulations.
Solvent Selection
Chlormethiazole Hydrochloride, as a protonated heteroaromatic salt, generally favors polar solvents.
Practical solvent choices (general guidance)
Aqueous media: Typically highly soluble in water; buffers at neutral to slightly acidic pH enhance stability of the salt form.
DMSO: Excellent for preparing concentrated screening stocks (e.g., 10–50 mM), then dilute into assay buffers with vigorous mixing to avoid precipitation.
Alcohols (MeOH, EtOH): Often readily soluble; suitable for analytical sample prep.
Poor solvents: Nonpolar solvents (hexanes, toluene, CPME) generally unsuitable for the HCl salt; use the free base if nonpolar media are required.
Polarity and miscibility (literature/general)
The HCl salt is ionic; expect complete miscibility with water and high polarity solvents; limited solubility in aprotic, low-polarity media.
Selection tips
For biological assays: Prepare primary stocks in anhydrous DMSO; dilute into aqueous buffer with final DMSO ≤1–2% v/v as assay allows.
For synthetic manipulation: If nonaqueous conditions are needed, convert to the free base prior to use to expand solvent compatibility.
For LC analysis: Water/MeOH or water/ACN gradients with 0.1% formic acid or ammonium formate buffers frequently provide good peak shape for basic salts.
Storage and Reconstitution
Item-specific storage and shipping
Storage conditions: Room temperature (per Product Data). Keep tightly closed in a dry place.
Shipped: Normal conditions (per Product Data).
Research Use Note: For research use only.
General storage guidance (best practice)
Protect from moisture; hydrochloride salts can be hygroscopic. Store in original container with desiccant where possible.
For long-term storage, a cool, dry environment is preferred. Avoid repeated exposure to ambient humidity.
Reconstitution
For screening stocks: Dissolve in anhydrous DMSO (common) or in water/buffer. Typical stock concentrations are 10–50 mM depending on solubility. Vortex and, if needed, sonicate to assist dissolution.
If concentration-critical, correct for salt-to-base using the CoA assay value. Filter (0.22 µm) to ensure clarity for analytical or biological assays.
Solution stability (general)
Aqueous solutions: Use promptly or store refrigerated (2–8°C) and protect from light; check for precipitation or degradation by LC before reuse.
DMSO solutions: Store aliquots at −20°C to minimize freeze–thaw; allow to reach room temperature before opening to avoid moisture ingress.
Always consult the lot-specific CoA/SDS for definitive handling and stability information.
Structure and Identity
Chlormethiazole Hydrochloride is a thiazole-containing small molecule provided as the hydrochloride salt. It is listed here as a research-only small-molecule library member.
Item identifiers (from Product Data)
CAS: 6001-74-7
PubChem CID: 19035073
SKU: C153490
Category: Small-molecule/compound library (research use only)
Structure descriptors
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
Structural features (literature/general)
Heteroaromatic thiazole ring substituted with a 2-chloroethyl side chain and a methyl group; the hydrochloride denotes the protonated form as a crystalline salt.
Functional groups: thiazole heterocycle (N/S), benzylic-like side chain bearing a terminal chloride (as literature describes for the free base), converted to a protonated heteroaromatic in the HCl salt.
2D description: a five-membered thiazole ring with adjacent N and S atoms; positions 4/5 bearing methyl and 2-chloroethyl substituents (literature), with the ring nitrogen protonated in the hydrochloride salt.
Note: Exact stereochemistry is not applicable (achiral).
Synthetic Utility
This material is primarily supplied as a finished small molecule for research and analytical use rather than as a synthetic intermediate. Nevertheless, some general considerations apply.
Salt handling in synthesis (general)
Hydrochloride salts are convenient for isolation and storage but can limit solubility in nonpolar media. If transformations are needed, convert to the free base (e.g., basification and extraction) under anhydrous conditions to expand solvent options.
Protonation of the heteroaromatic nitrogen reduces nucleophilicity; neutralization restores reactivity for potential functionalizations.
Representative manipulations (literature/general)
Free base generation followed by phase-transfer or polar aprotic media usage for coupling or protection studies.
Formation of alternative salts (e.g., mesylate, sulfate) for comparative solubility/stability assessment in pre-formulation research.
Retrosynthetic note
Thiazole cores are commonly assembled via Hantzsch-type thiazole syntheses; however, this catalog item is not intended as a building block, and such routes are mentioned only for context.
Target Specificity
Not applicable. This catalog entry is a small-molecule chemical, not an antibody or biologic. No antigen/epitope, clone, isotype, or species-reactivity information applies. For biochemical assay contexts, consult primary literature for target classes investigated with related small molecules, and validate specificity within your own system.
Perguntas frequentes
What is the purity of this product, and how is it determined?
This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.
How should this product be stored?
Store at room temperature.
How is this product shipped?
This product ships under standard ambient conditions. No temperature-controlled packaging is required.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 6001-74-7, the molecular formula is C6H8ClNS·HCl, and the molecular weight is 198.11 g/mol. InChIKey OFXYKSLKNMTBHK-UHFFFAOYSA-N.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.
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