≥99% pour les flux de travail chromatographiques et analytiques sensibles nécessitant une interférence de ligne de base minimale.
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Stockage & expédition
Store at -20°C Expédition Ice chest + Ice pads. Consultez le COA spécifique au lot pour les spécifications exactes.
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Documents qualité
SDS, COA, fiche technique et fiche de spécifications disponibles au téléchargement. COA spécifique au lot accessible via la recherche par numéro de lot.
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Preuve documentaire
Cité dans 0 publications à comité de lecture couvrant la chromatographie, la synthèse organique et les réactions de couplage croisé.
Vue d’ensemble
MDL 105519 is a potent and selective antagonist of glycine binding to the NMDA receptor.
In Vitro
MDL 105519 is a potent and selective ligand for the glycine recognition site that completely inhibit the binding of [ 3 H]glycine to rat brain membranes with a K i value of 10.9 nM. MDL 105519 is approximately 10,000-fold selective for the glycine recognition site relative to the other receptor types investigated. MDL 105519 inhibits NMDA-dependent responses, such as elevations of [ 3 H]TCP binding in brain membranes, cyclic GMP accumulation in brain slices, and alterations in cytosolic Ca 2+ and Na + -Ca 2+ currents in cultured neurons. Inhibition is non-competitive with respect to NMDA and could be ified with D-serine. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
MDL 105519 is an NMDA receptor antagonist in vivo . Intravenously administration of MDL 105519 prevents harmaline-stimulated increases in cerebellar cyclic GMP content, providing biochemical evidence of NMDA receptor antagonism in vivo . This antagonism is associated with anticonvulsant activity in genetically based, chemically induced, and electrically mediated seizure models. Anxiolytic activity is observed in the rat separation-induced vocalization model, but muscle-relaxant activity is apparent at lower doses. Higher doses impair rotorod performance, but are without effect on mesolimbic dopamine turnover or prepulse inhibition of the startle reflex . MCE has not independently confirmed the accuracy of these methods. They are for reference only.
This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
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.
Certificats (CoA, COO, BSE/TSE et tableau d'analyse)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propriétés chimiques et physiques
Solubilité
DMSO : 17 mg/mL (45.19 mM; Need ultrasonic and warming)
Poids moléculaire
376.200 g/mol
XLogP3
4.800
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
375.007 Da
Monoisotopic Mass
375.007 Da
Topological Polar Surface Area
90.400 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
561.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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Application Protocols
The Product Data provides no tested application protocols for this item.
General protocol framework for small-molecule testing (not item-specific):
Stock preparation: Dissolve in dry DMSO to 10–50 mM, vortex/sonicate, and sterile-filter through 0.22 µm PTFE/PES if for cell-based assays. Record exact concentration by weight and confirm by UV or quantitative NMR when feasible.
Aliquoting: Dispense single-use aliquots to minimize freeze–thaw. Store at −20°C in amber vials if light sensitive (confirm via CoA).
Dosing: Prepare serial dilutions in assay-compatible vehicle. Keep final DMSO constant across wells (e.g., 0.1% v/v). Include vehicle controls and, where applicable, a mechanistically unrelated positive control.
Stability check: Verify compound integrity over the assay window via LC–MS or HPLC.
Analytical reference use:
Establish retention time windows and MS transitions (MRM) after confirming structure; document system suitability criteria for routine assays.
Refer to the CoA/SDS for any item-specific instructions that supersede these general recommendations.
Biological Roles
Item-specific biological/target information: Not specified for this item in the Product Data. No claims are made regarding mechanism, target class, or bioactivity.
General context (not item-specific):
Small molecules in discovery research serve as chemical probes to interrogate biological pathways by modulating protein function, nucleic acid interactions, or membrane properties. Their roles include target validation, phenotypic screening, and SAR development.
Interpreting biological effects requires rigorous controls: concentration–response experiments, orthogonal assay formats, and counterscreens to rule out assay interference (e.g., aggregation, redox cycling, fluorescence quenching).
Physicochemical properties (pKa, logD, polarity) influence permeability, efflux, and nonspecific binding. Establish these parameters once the structure is verified to design appropriate dosing and vehicle conditions.
Best practices:
Confirm purity and identity prior to biological testing; minor impurities can confound results.
Track lot numbers and storage history; repeated freeze–thaw or light exposure can create reactive degradants leading to artifactual readouts.
Include matched vehicle controls and, where possible, a mechanistically unrelated positive control.
This product is supplied strictly for research use only; it is not intended for human or veterinary use.
Buffer Applications
This product is a research small molecule and is not a buffering agent. No buffer systems are associated with this item in the Product Data.
Practical notes (general, not item-specific):
If dissolving in aqueous media for bioassays, select a buffer compatible with your biology (e.g., PBS, HEPES, Tris) and ensure the compound’s stability at the working pH.
Maintain consistent buffer composition and vehicle percentage across controls and treated samples to avoid confounding effects.
Refer to the CoA/SDS for any pH stability notes specific to this item once available.
Green Alternatives
In the absence of item-specific structure and solvent constraints, greening opportunities center on solvent selection, stock preparation, and waste minimization.
Preferred dissolution and processing (general):
Use water or aqueous buffers where chemically feasible (after confirming ionization/pKa). If not, select greener organic solvents per solvent selection guides (e.g., CHEM21/ACS GCI): ethanol, isopropanol, ethyl acetate, 2-MeTHF, CPME.
Prioritize DMSO over DMF/NMP for biological stock solutions when performance allows, due to lower worker exposure hazards.
Small comparison (general; not item-specific):
Water/Buffer: Greenest option; limited by compound ionization and stability.
Ethanol/isopropanol: Renewable and lower toxicity; moderate solvency.
Ethyl acetate/2-MeTHF/CPME: Greener for extractions and process workups vs dichloromethane/THF; check compound stability.
Acetonitrile: Widely used in analytics; moderate hazard profile; consider MeOH or EtOH where chromatographically acceptable.
Operational improvements:
Minimize DMSO percentage in assays; use miniaturized formats (384/1536-well) to reduce solvent use and waste.
Employ closed-vial or acoustic dispensing to limit volatilization and exposure.
Consolidate solvent streams for appropriate recycling or disposal per institutional programs.
All greening choices must be validated against the compound’s actual stability and solubility once its structure and specifications are confirmed.
Pharmaceutical Uses
No pharmacopeial or excipient role is provided in the Product Data for this item. This product is supplied for research use only and is not intended for clinical or manufacturing use.
General formulation context for research small molecules (not item-specific):
Preclinical enabling studies may evaluate solubilization strategies such as cosolvents (PEG400, ethanol), cyclodextrin inclusion, or nanosuspensions; these should only be undertaken with full knowledge of the compound’s structure and stability.
For in vitro work, DMSO stocks are commonly diluted into assay buffers or media; confirm final solvent percentages are within tolerated limits.
Compliance note:
Absence of pharmacopeial monograph or GMP status should be assumed unless explicitly stated on the CoA. Do not use for diagnostic, therapeutic, or human/animal consumption purposes.
Physical Properties
Item-specific physicochemical specifications are not provided in the Product Data for this catalog entry.
Item-specific (from Product Data):
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Typical properties to confirm (general laboratory practice; not item-specific):
Melting point (for solids) or boiling point (for liquids) to verify identity and assess handling temperatures.
Solubility screening for stock preparation: common solvents include DMSO, DMF, ethanol, methanol, acetonitrile, water (if ionizable), and co-solvent mixtures. Begin with DMSO for screening compounds.
LogP/logD and pKa (if ionizable) aid dissolution strategy and formulation; obtain from literature or computational tools (e.g., ACD/Labs, ChemAxon) after structure is confirmed.
Density and refractive index (for liquids) as supplementary identity checks.
Literature/computed values: Not provided here due to missing definitive structure. Retrieve from CoA/Spec Sheet or authoritative databases once structural identifiers are confirmed.
Always treat the CoA as the authoritative source for item-specific specifications; do not substitute generic or literature data for quality decisions.
Quality and Grades
Item-specific quality information (from Product Data):
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
How to interpret grade (general guidance for small-molecule research products; not item-specific):
Research grade: Suitable for discovery biology/chemistry; impurities and stabilizers may be present within vendor specifications.
95% or >98% purity (when stated): Typically by HPLC/UPLC area% unless otherwise noted. Confirm the analytical method (UV/ELSD/charged aerosol, single vs multi-wavelength) in the CoA.
Stabilizers: If listed, note potential assay interferences and include matched vehicle controls.
Recommended quality controls on receipt (general):
Verify identity (1H/13C NMR, HRMS) and purity (HPLC/UPLC). For salts, confirm counterion content (ion chromatography or NMR integration) and hydration/solvation state (TGA/Karl Fischer).
For bioassays, determine endotoxin only if relevant; most small molecules are not tested unless specified.
UV/Vis background and residue concerns:
If using in HPLC method development, choose HPLC grade solvents and account for compound UV profile. In absence of a UV cutoff specification, validate detector settings empirically.
Consult the product’s CoA for definitive grade, purity assay methodology, and acceptance criteria applicable to SKU M646522.
Reaction and Applications
Item-specific manufacturer applications: Not provided in the Product Data.
Typical applications for catalog small molecules (general guidance; not item-specific):
Tool compound studies: Use as a defined chemical entity in biochemical or cell-based assays to probe pathways, receptor/enzymatic functions, or phenotypes. Confirm target engagement independently—no target specificity is provided here.
Screening libraries: Inclusion in focused or diversity libraries for SAR exploration, chemogenomic profiling, or high-content phenotypic screening.
Analytical reference: Serve as a comparator standard once identity and purity are verified (HPLC retention time, MS, NMR).
Practical tips:
Prepare a high-concentration DMSO master stock, sterile-filter if intended for cell assays (0.22 µm PTFE/PES), aliquot, and freeze at −20°C to minimize freeze–thaw.
Validate stability in the chosen vehicle over the assay timeframe (e.g., 24–72 h at room temperature or 37°C). Use LC–MS to monitor degradation.
If the compound is a salt form (not specified), record concentration both as free base/acid and as salt to avoid dosing errors.
Reaction chemistry use:
This product is not positioned as a building block or reagent. If you plan derivatization or prodrug synthesis, first elucidate functional groups (via full structure) and assess compatibility with standard transformations (amide coupling, esterification, N-alkylation) as applicable.
Reaction Conditions
No reaction condition guidance is item-specific for this product because it is supplied as a finished small molecule rather than a reagent.
General handling in chemical operations (not item-specific):
If using the compound as a substrate or for derivatization, select mild conditions initially (ambient temperature, neutral pH, non-nucleophilic solvents) and escalate only after confirming stability by TLC/LC–MS.
Typical solvent choices for small-molecule manipulations include DCM, EtOAc, MeOH, MeCN, toluene, THF/2-MeTHF, and DMF/DMSO; choose based on confirmed functional groups.
Monitor reactions by LC–MS and orthogonal TLC/NMR; establish a stability-indicating method to detect degradation pathways (hydrolysis, oxidation, rearrangement).
Literature data: Not provided here due to missing definitive structure for MDL 105519. Consult primary literature and internal method development once the structure is verified.
Safety and Handling
Safety information for this specific item is incomplete in the Product Data and must be confirmed in the SDS before use.
Item-specific safety (from Product Data):
GHS Classification: Not specified for this item; refer to SDS.
Signal word / Pictograms / H-statements: Not specified for this item; refer to SDS.
General laboratory precautions for research small molecules (not item-specific):
Handle in a fume hood with appropriate PPE: lab coat, safety glasses, and chemically resistant gloves (e.g., nitrile). Avoid inhalation of dust/aerosols and skin/eye contact.
Avoid incompatible reagents until structure is confirmed; typical risks include reaction with strong oxidizers, strong acids/bases, and reducing agents.
If the compound is moisture- or light-sensitive (check CoA), handle under inert atmosphere and/or amber protection. Minimize repeated freeze–thaw.
First-aid overview (general):
Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical evaluation.
Inhalation: Move to fresh air; support respiration as needed; seek medical attention.
Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
Spill/accident response (general):
Contain with inert absorbent (for liquids) or dampen and collect (for powders) to avoid dusting. Dispose per institutional and local regulations.
Always defer to the product-specific SDS for authoritative hazard classification, PPE, disposal, and incompatibilities.
Solvent Selection
Because structure and polarity parameters are not provided, solvent strategy should follow general best practices for small-molecule screening compounds.
Item-specific data: Not specified for this item; refer to CoA/Spec Sheet for any solubility notes.
Practical dissolution workflow (general, not item-specific):
Start with dry, anhydrous DMSO to prepare a concentrated master stock (e.g., 10–50 mM). DMSO provides broad solubility for heterocycles, acids/bases, and neutral scaffolds.
If DMSO is insufficient, evaluate DMF, NMP, methanol, ethanol, or acetonitrile. Use gentle warming (25–40°C) and sonication as needed. Avoid prolonged heating.
For aqueous use, use co-solvents (DMSO ≤1–2% v/v, ethanol ≤5% v/v) or adjust pH if the compound is ionizable (determine pKa once structure is confirmed). Employ surfactants (0.01–0.1% Tween 80 or Pluronic) only if compatible with your assay.
Solvent compatibility considerations:
Cell-based assays: Keep DMSO at or below the assay’s tolerated threshold (commonly ≤0.1–0.5% v/v). Match vehicle controls precisely.
Chemical reactions: Select solvents compatible with planned transformations; if the compound contains labile groups (unknown here), avoid strong nucleophiles/bases unless validated.
Comparison notes (general):
DMSO vs DMF/NMP: DMSO is preferred for biological screening due to lower cytotoxicity at equal v/v; DMF/NMP may improve solubility but can interfere with some assays.
Alcohols (MeOH/EtOH): Useful for UV-based analytics and quick dissolution; volatility aids solvent exchange.
Reconstitution guidance (general best practices; not item-specific):
Allow vial to equilibrate to room temperature in a desiccator before opening to prevent moisture condensation.
For initial stock solutions, use dry, oxygen-free DMSO when possible. Typical screening stocks: 10–50 mM. If aqueous solubility is required, consider stepwise dilution into buffer with ≤1–2% DMSO, or adjust pH only after confirming ionization and stability.
If sterile solutions are needed, filter through a 0.22 µm membrane (PTFE for organic, PES/PP for mixed aqueous systems). Avoid heat sterilization unless stability is known.
Aliquoting and stability (general):
Prepare single-use aliquots, flush headspace with inert gas if oxidation-sensitive, and store at −20°C or as directed on the CoA. Avoid repeated freeze–thaw cycles.
Protect from light if chromophoric; use amber vials or foil wrapping as prudent default until stability is verified.
Document preparation date, solvent, concentration, and lot/aliquot IDs for traceability.
For definitive stability limits, solubility, and any special precautions (e.g., hygroscopicity, light/air sensitivity), consult the item’s CoA and SDS.
Structure and Identity
Brief overview: This listing is for a research small molecule referenced by the development code MDL 105519. Item-specific structural identifiers beyond the catalog metadata are not provided in the Product Data.
Item-specific (from Product Data):
Product name: MDL 105519 (SKU: M646522)
CAS: 161230-88-2
PubChem CID: 6603913
InChIKey: 206065 (as provided; note this does not follow standard InChIKey formatting)
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Structural features (general guidance):
The MDL series generally denotes discrete small molecules developed as discovery tool compounds. Without an item-specific structure, ring systems, functional groups, stereochemistry, and ionization sites cannot be described for this listing.
How to confirm identity (recommended practice):
Obtain the CoA/SDS/Spec Sheet for full identifiers (SMILES, exact InChIKey, molecular formula/MW).
Verify via orthogonal methods: HRMS (exact mass), 1H/13C NMR in an appropriate deuterated solvent, and HPLC/UPLC purity profiling.
Cross-check with PubChem CID 6603913 and CAS 161230-88-2 to reconcile registry information with the CoA before use in regulated or data-critical studies.
Synthetic Utility
Item-specific functional groups and reactivity cannot be described without a disclosed structure.
General perspective (not item-specific):
As a coded discovery compound, MDL 105519 is intended for use as a finished chemical entity rather than as a synthetic reagent or building block.
If derivatization or analog synthesis is of interest (e.g., SAR expansion), confirm the full structure and consider:
Presence of derivatizable handles (amines, acids, alcohols, halides) for amide coupling, esterification, N-/O-alkylation, or cross-coupling.
Stability of core scaffold under common conditions (acid/base, hydrogenation, oxidants/reductants).
Protection/deprotection strategies if multifunctional.
Analytical support for synthetic campaigns:
Establish robust LC–MS and NMR characterization of both the parent and derivatives.
Use chiral methods where relevant to monitor enantiopurity/atropisomerism.
Until the precise structure is confirmed (via CoA or primary literature), avoid assuming specific reactivity or employing the material as a coupling partner.
Target Specificity
Only item-specific target data may be presented in this section. The Product Data for SKU M646522 (MDL 105519) does not specify any molecular target, pathway, enzyme class, receptor family, or binding profile.
Therefore, no claims are made regarding target specificity, potency, selectivity, or mechanism of action for this item.
For studies requiring defined target engagement, please obtain and review the CoA/Spec Sheet and primary literature associated with CAS 161230-88-2 or PubChem CID 6603913, and perform in-house validation (biochemical binding/functional assays, orthogonal counterscreens).
Foire aux questions
What is the purity of this product?
This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.
How should this product be stored?
Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.
How is this product shipped?
This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 161230-88-2, the molecular formula is C18H11Cl2NO4, and the molecular weight is 376.19 g/mol. InChIKey LPWVUDLZUVBQGP-DHZHZOJOSA-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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