Mls003115484 - ≥97% , CAS No.21197-70-6

CAS: 21197-70-6 Cat. No.: M1032902 Summenformel: C₁₈H₂₂N₂O₄ Molekulargewicht: 330.400

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C1=C(NC(=C(C1C2=CC=NC=C2)C(=O)OCC)C)C
• IUPAC Name: diethyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: UDEUMYBRXZCSDW-UHFFFAOYSA-N
• INCHI: 1S/C18H22N2O4/c1-5-23-17(21)14-11(3)20-12(4)15(18(22)24-6-2)16(14)13-7-9-19-10-8-13/h7-10,16,20H,5-6H2,1-4H3
• Molekulargewicht: 330.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridines and derivatives
      • Subclass Hydropyridines
        • Ebene5 Dihydropyridines
          • Ebene6 Dihydropyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Dihydropyridines
• Direct Parent: Dihydropyridinecarboxylic acids and derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Enoate esters Amino acids and derivatives Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Dicarboxylic acid or derivatives - Enoate ester - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Secondary amine - Azacycle - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. These are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.
• External Descriptors: Not available

Data sources

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.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Molekulargewicht: 330.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 330.158 Da
• Monoisotopic Mass: 330.158 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 519.000
• 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: 1

Application Protocols

No tested application formats (e.g., WB, IHC, IF, FC) or dosing/concentration recommendations are provided for this item.

General laboratory handling for small‑molecule stocks:

• Prepare a concentrated stock in DMSO (typical 10–50 mM) or another compatible solvent after verifying solubility.
• Filter sterilize through 0.22 µm PTFE if sterility is required for cell‑based assays.
• Store aliquots to minimize freeze–thaw or evaporation; record exact concentration by weight and, if needed, qNMR or UV‑Vis using an extinction coefficient determined empirically.

Consult the CoA/Spec Sheet and develop method‑specific protocols tailored to your assay or synthesis.

Biological Roles

No biochemical function, pathway involvement, or target information is provided for this item.

• If employed as a tool compound in life‑science research, characterize potential assay interferences prior to biological interpretation:
  • Check for autofluorescence across excitation/emission ranges used.
  • Assess redox activity (e.g., false positives in ROS or peroxidase‑coupled assays).
  • Evaluate colloidal aggregation (detergent‑sensitive inhibition; run with 0.01–0.1% nonionic detergent when appropriate).
• Determine stability in assay buffers (pH 6–8 with salts, cofactors) and potential protein binding effects that can attenuate free concentration.
• If ADME‑relevant behavior is of interest for basic research (not clinical use), measure general descriptors (shake‑flask logD7.4, PAMPA, microsomal stability) only after structural confirmation.

All uses are for laboratory research only. No physiological roles or therapeutic implications should be inferred without definitive identity and peer‑reviewed data.

Buffer Applications

This product is not described as a buffering agent, and no acid/base characteristics (pKa) are provided.

• Buffer preparation guidance is therefore not applicable. If the compound must be used in aqueous systems for assays, prepare stocks in DMSO or EtOH and dilute into your working buffer (e.g., PBS, HEPES, Tris) while monitoring for precipitation.
• If the structure later reveals ionizable groups, select buffer systems with pKa values within ±1 unit of the compound’s pKa to maximize solubility and stability.

Refer to the lot‑specific CoA or structural database entry to determine whether buffer‑related handling (salt formation, pH adjustment) is appropriate.

Green Alternatives

Without a confirmed structure or solvent role, specific greener substitutes cannot be prescribed for this item. However, if your intended use relates to dissolution, processing, or reaction medium selection, consider the following general, greener practices:

• Prefer water‑rich or bio‑derived solvents when feasible: water/EtOH, water/acetone, or water/2‑MeTHF mixtures for workups and extractions.
• Replace classical problematic solvents with greener analogs where performance allows:
  • DCM, chloroform → MTBE, EtOAc, or Cyrene (where compatible)
  • DMF, NMP → GBL alternatives like NEP, or micellar media; consider propylene carbonate for some polar applications
  • THF → 2‑MeTHF or CPME (lower peroxide risk than Et2O; still monitor)
• Implement minimization and recovery: micro‑scale screens for solubility/reaction scouting; solvent recycling where validated.
• Use energy‑efficient conditions: room‑temperature reactions, flow chemistry for hazardous steps, or biocatalysis when functional group context supports it.

Trade‑offs

• Greener choices may alter reaction rates, selectivity, or phase behavior. Always benchmark against a small set of conventional solvents before committing to process changes.

Once the compound’s functional groups are known, a targeted green selection matrix can be developed based on polarity, stability, and hazard considerations.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation guidance is provided for this item, and it is labeled For research use only.

• Do not use in human or veterinary applications.
• If formulation‑like studies are performed for research (e.g., delivery in animal models within institutional guidelines), establish physicochemical parameters first (solubility limits, pH stability, osmolality, acceptable vehicles). Such activities are outside the scope of the provided Product Data and must follow institutional review and regulatory requirements.
• No claims are made regarding compliance with USP/EP/JP or GMP manufacturing.

Conclusion: Treat this product solely as a laboratory research reagent without any pharmaceutical application claims.

Physical Properties

Item-specific physical constants are not provided in the Product Data.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (mp): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (bp): Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index (nD): Not specified for this item; refer to CoA/Spec Sheet.
• Solubility profile: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD; pKa: Not specified for this item; refer to CoA/Spec Sheet.

General laboratory guidance when properties are unknown

• Perform a rapid solubility screen in common solvents across polarity: water, PBS (pH 7.4), MeOH, EtOH, DMSO, DMF, acetonitrile, acetone, EtOAc, toluene, hexanes. Start at 1–10 mg/mL.
• If aqueous use is intended, check pH‑dependent solubility (e.g., phosphate buffers at pH 5.5, 7.4, 9.0) and note any precipitation upon dilution from DMSO.
• Determine thermal behavior by DSC/TGA when handling at elevated temperatures is anticipated.
• Record a quick UV–Vis spectrum (190–400 nm) in an appropriate solvent to assess UV cutoff for analytical method selection; keep pathlength and concentration documented for reproducibility.
• If hygroscopicity is suspected, monitor mass change on exposure to ambient conditions and store under inert atmosphere as needed.

All item‑specific numbers should be confirmed from the lot‑specific CoA/Spec Sheet before critical use.

Quality and Grades

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• If a screening/library compound (the MLS designation often indicates Molecular Libraries Small Molecule origins), typical offerings emphasize identity confirmation and nominal purity suitable for biochemical/biological screening. However, the exact purity threshold (e.g., ≥95% by HPLC) is not specified for this item and must be verified on the CoA.
• For analytical applications (LC/GC, bioassay), pay attention to:
  • Chromatographic purity basis (HPLC‑UV, HPLC‑ELSD, or LC–MS).
  • Presence or absence of residual solvents and inorganic residue.
  • Any stabilizers or formulating excipients; none are stated here.
• If you require elevated purity (e.g., for medicinal chemistry synthesis or as an analytical standard), consider in‑house repurification (flash chromatography, recrystallization, prep HPLC) and re‑characterization (NMR, HRMS, qNMR).
• When comparing lots, document:
  • Analytical method parameters used to report purity (gradient, wavelength, detection).
  • Reference standards and calibration model.

Conclusion: Item‑specific grade claims are not provided. Rely on the lot‑specific CoA/Spec Sheet and, if necessary, perform incoming QC tailored to your application.

Reaction and Applications

Manufacturer Applications: Not specified beyond category placement in life science reagents and the research‑use‑only note.

Given the lack of disclosed structure, application guidance remains general:

• If this is a library/screening compound (MLS code suggests such provenance), primary uses include:
  • Assay development controls, tool compound exploration, and HTS/fragment follow‑ups.
  • Building preliminary SAR by analog testing if a structural series is available.
• If intended as a synthetic intermediate, confirm functional groups by NMR/HRMS before planning transformations. Begin with micro‑scale test reactions to gauge stability to acids/bases, redox, or heat.
• Analytical methods:
  • Establish a stability‑indicating HPLC/UPLC method early (e.g., C18, water/ACN + 0.1% FA or ammonium bicarbonate for basic analytes) and track degradation under stress conditions (light, 40–60 °C, pH 2–10, peroxide challenge if ether/allylic motifs are present—only once structure confirms potential liabilities).
• If used in biochemical assays, evaluate compound interference (autofluorescence, redox activity, aggregation/PAINS) with orthogonal readouts and detergent controls.

Because no item‑specific reactivity is provided, design pilot studies to map compatibility with common reaction conditions (acids/bases, nucleophiles/electrophiles, oxidants/reductants) before scale‑up.

Reaction Conditions

No item‑specific reactivity or optimal conditions are provided. If the compound is to be used in chemical synthesis, adopt a phased approach:

• Begin with micro‑scale (5–20 mg) test reactions under benign conditions (rt, neutral solvents) to gauge stability.
• Map compatibility across representative conditions:
  • Acids/bases: AcOH, TFA; Et3N, DIPEA, carbonate bases
  • Nucleophiles/electrophiles: aminations, esterifications, halogenations (only after functional groups are known)
  • Redox: mild oxidants (Dess–Martin periodinane), reductants (NaBH4) where safe
• Track progress with LC–MS and thin‑layer chromatography; build a degradation map.
• For purification, trial flash chromatography (normal or reverse phase) vs prep HPLC depending on polarity and stability; protect from air/light if needed.

Expected yields, temperatures, and catalysts are inherently structure‑dependent and cannot be stated for this item. Establish these empirically once the structure is confirmed from authoritative sources.

Safety and Handling

Hazard classification details are not supplied in the Product Data. Handle as a laboratory chemical of unknown hazard.

• GHS Classification / Signal Word / H‑Statements / Pictograms: Not specified for this item; refer to SDS for authoritative information.
• General PPE: Lab coat, safety glasses or splash goggles, and appropriate chemically resistant gloves (e.g., nitrile). Work in a fume hood to avoid inhalation.
• Avoid: Inhalation of dust/vapors, skin/eye contact, ingestion. Keep away from incompatible materials (oxidizers, strong acids/bases) until the specific structure is confirmed.
• First aid (overview): Move to fresh air if inhaled; rinse skin with water for 15 minutes if contacted; flush eyes for 15 minutes and seek medical attention; if ingested, rinse mouth—do not induce vomiting—seek medical attention. Always follow the SDS guidance once available.
• Spill response: Contain with inert absorbent (vermiculite, inert pads). Collect in a sealable container for disposal. Decontaminate area with appropriate solvent/detergent.
• Stability considerations: Without known functional groups, assume sensitivity possible to light, heat, or moisture; minimize exposure until stability is confirmed by small‑scale tests.
• Waste disposal: Dispose of as organic chemical waste in accordance with institutional and local regulations. Segregate halogenated and non‑halogenated wastes if applicable after identity is known.

Always defer to the product‑specific SDS and institutional EHS policies for final procedures.

Solvent Selection

No solubility or polarity data are provided, so solvent selection should be empirical and application‑driven.

• Start with a tiered solubility panel at 1–10 mg/mL:
  • Polar protic: water, buffer (pH 5.5–9.0), MeOH, EtOH, i‑PrOH
  • Polar aprotic: DMSO, DMF, DMAc, acetonitrile
  • Mid‑polarity: acetone, EtOAc
  • Nonpolar: DCM, toluene, MTBE, hexanes
• For bioassays, a common approach is to prepare a DMSO stock (e.g., 10–50 mM) and dilute into assay buffer, ensuring final DMSO ≤1–2% v/v to minimize biological interference.
• If precipitation occurs upon aqueous dilution, consider:
  • Adjusting pH to favor ionization (if acidic/basic groups are identified after structural confirmation).
  • Using cosolvent systems (DMSO/EtOH + buffer) or solubilizers (cyclodextrins, PEG‑400, nonionic surfactants at low %).
• For analytical sample prep, prefer solvents compatible with your method (e.g., ACN/water with 0.1% FA for LC–MS).
• If volatility is unknown, avoid complete dryness during workups; keep minimal residual high‑boiling solvent (e.g., DMSO, DMF) only if it does not interfere with downstream steps.

Note: Once the structure is confirmed, refine solvent choice using calculated cLogP, pKa, and HBD/HBA counts to rationalize solubility behavior.

Storage and Reconstitution

• Storage Conditions (as provided): Room temperature.
• Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
• Physical Form / Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General guidance

• Store in a tightly closed container, protected from excessive heat, humidity, and light until stability data are known. For hygroscopic or air‑sensitive materials (unknown here), consider desiccation and/or inert atmosphere.
• For long‑term retention of activity/quality, many small molecules benefit from cool, dry, dark storage (e.g., 2–8 °C) even if room temperature is acceptable; confirm with CoA or stability studies.
• If preparing solutions:
  • Use anhydrous, high‑purity solvents (e.g., anhydrous DMSO for screening stocks).
  • Record exact concentration and solvent lot; aliquot into single‑use vials to avoid repeated freeze–thaw or evaporation.
  • For aqueous dilutions, add organic stock to buffer with vigorous mixing to mitigate precipitation; verify clarity and stability over the intended assay period.
• Label containers with SKU, lot, concentration, solvent, and date. Periodically re‑test by HPLC/LC–MS for long studies.

All details not listed above are: Not specified for this item; refer to CoA/Spec Sheet.

Structure and Identity

This product is listed as a small‑molecule life‑science reagent; however, key structural identifiers are not provided in the Product Data.

• Product Name (catalog): Mls003115484 (SKU: M1032902)
• CAS: 21197-70-6 (as provided)
• CID: 322224 (as provided)
• InChIKey: 356820 (as provided; note that typical InChIKeys are 27 characters—consult CoA/SDS for confirmation)
• 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 and 2D description

• Not specified for this item; refer to CoA/Spec Sheet. Without a SMILES/InChI or a structural drawing, functional groups, heteroatoms, ring systems, and stereochemistry cannot be confirmed.

Identity best practices (general guidance)

• Verify identity by orthogonal methods when first received: 1H/13C NMR, HRMS, and, if solid, melting range; if a liquid, record IR and GC–MS profile.
• Cross‑check the provided CAS and CID against trusted databases to retrieve the definitive structure prior to use in structure‑dependent applications (e.g., docking, SAR, or mechanism studies).
• If used as a screening tool compound (name suggests MLS library origin), document lot‑specific identifiers on all assay reports to maintain traceability.

Synthetic Utility

Specific synthetic roles cannot be assigned without the structure. The following general guidance applies when integrating an unknown or newly obtained small molecule into synthetic workflows:

• Confirm functional groups and oxidation state by NMR/IR/HRMS before planning transformations.
• Perform spot tests for stability against acids/bases, oxidants/reductants, and heat (50–100 °C) to map safe operating windows.
• If chiral centers are suspected, evaluate enantiopurity by chiral HPLC or Mosher ester analysis prior to asymmetric steps.
• If intended as a building block, plan protective group strategy only after confirming nucleophilicity/electrophilicity and potential chemoselectivity conflicts.
• For scale‑up, develop a stability‑indicating HPLC and define impurity profiles to ensure reproducibility.

Item‑specific transformations (e.g., named reactions) cannot be recommended based on current data. Consult the CoA/Spec Sheet or database records linked to the provided CAS/CID for definitive guidance.

Target Specificity

No biological target, enzyme/receptor specificity, or binding data are provided for this product.

• If used as a screening/tool compound, any observed activity should be confirmed with orthogonal assays, counter‑screens, and, where applicable, inactive analog controls to exclude assay artifacts.
• Lot‑specific and structure‑verified identity is essential before assigning target‑related conclusions.