Trimelamol - ≥95% , CAS No.64124-21-6

CAS: 64124-21-6 Cat. No.: T1015272 Summenformel: C₉H₁₈N₆O₃ Molekulargewicht: 258.279

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CN(CO)C1=NC(=NC(=N1)N(C)CO)N(C)CO
• IUPAC Name: [[4,6-bis[hydroxymethyl(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]methanol
• InChIKey: MHVFYGIQJNFWGQ-UHFFFAOYSA-N
• INCHI: 1S/C9H18N6O3/c1-13(4-16)7-10-8(14(2)5-17)12-9(11-7)15(3)6-18/h16-18H,4-6H2,1-3H3
• Molekulargewicht: 258.279

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Klasse Organonitrogen compounds
      • Subclass Amines
        • Ebene5 Tertiary amines
          • Ebene6 Tertiary alkylarylamines
            • Ebene7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Klasse: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: N-aliphatic s-triazines 1,3,5-triazines Heteroaromatic compounds Azacyclic compounds Alkanolamines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - N-aliphatic s-triazine - Amino-1,3,5-triazine - 1,3,5-triazine - Triazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Alkanolamine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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: 258.279 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 258.144 Da
• Monoisotopic Mass: 258.144 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 196.000
• 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

Tested applications, recommended dilutions, and positive controls are not provided for this item in the Product Data.

General guidance for small-molecule use in assays (not item-specific):

• Prepare a fresh, sterile-filtered stock solution (commonly 10–50 mM in dry DMSO) and store aliquots at –20 °C or as stability allows.
• For cell-based assays, titrate across log dilutions (e.g., 0.03–30 µM final) with vehicle controls; verify absence of precipitation by visual check and back-analysis (HPLC/UV).
• For biochemical assays, include detergent (e.g., 0.01–0.05% Tween-20) or BSA if aggregation is suspected; run counterscreens to rule out assay interference.

Please adapt protocols to your specific assay and confirm compatibility with your institutional SOPs.

Biological Roles

Item-specific biological roles or mechanisms are not provided in the Product Data. No medical or clinical claims are made. For research use only.

General context (not specific to this item):

• Small molecules in screening libraries are used to interrogate biochemical pathways, bind to protein targets, or modulate cellular phenotypes in discovery research. Their “biological role” is determined empirically in the context of a given assay rather than assumed a priori.
• If the scaffold belongs to melamine/triazine families, literature reports span materials science to biochemical probe development; however, exact target interactions and ADME properties depend on substituents and should not be generalized to this product without confirmatory data.

Practical recommendations:

• Establish purity and identity by orthogonal methods (HPLC–UV, MS, NMR) prior to biological evaluation.
• Define solubility limits and vehicle effects in the chosen assay system. Conduct a vehicle-only control at the highest carrier concentration (e.g., DMSO) used.
• If any activity is observed, follow up with counterscreens (assay interference, aggregation controls, redox activity) and orthogonal confirmation.

Please consult the batch CoA/SDS and your institutional guidelines when planning biological experiments.

Buffer Applications

This product is a discrete small molecule and is not a buffering agent. No buffer capacity, pKa set, or buffer recipes are provided in the Product Data.

Practical note:

• If you plan to dissolve the compound for biological assays, select an appropriate assay buffer (e.g., PBS, HEPES, Tris) based on the biology under study, and validate compound solubility and stability in that buffer at working concentration.
• Adjust pH only if the compound’s stability allows; confirm by analytical re-checks (HPLC/LC–MS).

Green Alternatives

This product is a discrete small molecule intended for research and screening; the concept of a “green alternative” typically applies to solvent/reagent selection rather than to the molecule itself. Nevertheless, greener practices can be implemented around its use:

• Greener solvent choices (general guidance):

  • Prefer ethanol, isopropanol, acetone, ethyl acetate, or water where solubility and reactivity allow.
  • Use acetonitrile and DMF judiciously; consider MeOH/EtOH–water mixtures or propylene carbonate as method-development options when compatible.

• Operational measures:

  • Minimize DMSO volumes by preparing higher-concentration stocks and micro-aliquoting.
  • Employ LC methods with reduced organic content or supercritical CO2 where feasible (SFC with polar modifiers) after confirming analyte stability.
  • Opt for energy-efficient temperatures and avoid prolonged heating to reduce energy consumption and potential degradation.

• Waste management:

  • Segregate halogenated vs non-halogenated waste streams. Where possible, switch from chlorinated solvents to greener alternatives after verification of performance.

Note: Any substitution must be validated against your target application (solubility, assay compatibility, stability). The lot-specific structure and properties should guide final green chemistry choices.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is specified for this item in the Product Data. This product is supplied strictly for research use only and is not intended for human or veterinary use.

General formulation context (not specific to this item):

• When small molecules are evaluated in preclinical research, they are commonly formulated for in vitro work as DMSO stocks and for in vivo exploratory studies using co-solvent systems (e.g., PEG400/saline, Captisol, or acidified aqueous vehicles). Such uses require rigorous internal review and are outside the scope of this catalog listing.

If you require information on excipient compatibility, stability in typical vehicles, or solid-form screening, please request additional data or a custom analytical report.

Physical Properties

Item-specific properties (supplied data):

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point / Boiling point / Density / Refractive index / pKa / logP / UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

Literature/general considerations (not specific to this item):

• Many melamine- or triazine-based small molecules display limited aqueous solubility at neutral pH but may dissolve in polar aprotic solvents (e.g., DMSO, DMF) and in alcohols; basic nitrogens (if present) can increase aqueous solubility under acidic conditions.
• For screening use, a common practice is to prepare a 10–50 mM stock in an anhydrous, high-purity solvent (often DMSO) and dilute into assay buffer immediately before use to minimize precipitation.

Recommended characterization workflow (practical guidance):

• Determine solubility empirically using small-scale trials across a solvent panel (water, buffer pH 5–8, MeOH, EtOH, ACN, DMSO, DMF) and monitor clarity by visual/turbidimetric checks and LC/UV.
• Establish a working extinction profile by scanning 200–400 nm in a suitable solvent to identify absorbance features and compatible detection wavelengths for HPLC/UPLC.
• If thermal data are needed, use DSC/TGA to verify polymorph/hydrate state and thermal stability. All definitive values should be recorded from your lot-specific CoA or in-house measurements.

Quality and Grades

Item-specific quality information (from Product Data):

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Research Use Note: For research use only.

What this means for your work:

• In the absence of a declared analytical grade (e.g., AR, HPLC, BioUltra), the controlling document for specifications is the batch CoA. Typical CoA elements include assay/purity basis (e.g., HPLC area %), identity confirmation (1H NMR/LC–MS), and limits for related substances/solvents.
• For screening libraries, low non-volatile residue and well-defined purity by orthogonal methods (HPLC/UPLC–UV, MS, NMR) improve reproducibility in biochemical and cell-based assays.
• If you require additional constraints (e.g., residual solvent limits, UV transparency for photochemical use, metal content), please request a custom CoA or pre-shipment analytical report.

Stabilizers and additives:

• No stabilizer is specified for this item. If your application is sensitive to trace acids/bases or moisture, consider conducting Karl Fischer, acid/base titration, or headspace GC analyses on receipt.

Documentation:

• Always verify the exact lot-specific specifications (purity assay method, water content, residual solvents, structural confirmation) on the CoA before critical experiments.

Reaction and Applications

Manufacturer Applications (catalog):

• No specific applications were provided for this item in the Product Data.

Practical uses in research settings (general, not compound-specific):

• As part of a small-molecule library, Trimelamol may be used in exploratory screening (biochemical, cellular, phenotypic) to probe structure–activity relationships (SAR) once its identity and purity are confirmed.
• If the scaffold is melamine/triazine-derived, it may serve as a platform for late-stage functionalization (e.g., nucleophilic aromatic substitution on activated triazines) to generate analog series; this is a literature-oriented observation and not an assertion about this specific item’s reactivity.

Analytical/handling tips:

• Confirm identity by LC–MS and 1H NMR prior to biological testing. Record retention time windows and UV maxima for routine QC.
• Prepare fresh DMSO stocks and store aliquots to minimize freeze–thaw and adventitious hydrolysis/oxidation (where applicable).
• Establish stability in your assay buffer by short-term incubation and re-analysis (HPLC) to rule out precipitation or degradation.

If you intend to use this material as a synthetic building block, request the detailed structure (SMILES/InChI) and functionality map from the CoA to design appropriate reaction conditions.

Reaction Conditions

No reaction conditions specific to this item are provided in the Product Data. If you intend to use this compound as a synthetic intermediate or scaffold, design conditions only after confirming the exact structure and functional groups from the CoA/SDS.

General guidance (not item-specific):

• For heteroaromatic substitution on electron-deficient triazines (where applicable), SNAr reactions can proceed with amine nucleophiles in polar aprotic solvents (DMF, DMSO, NMP) at 25–100 °C with inorganic or organic bases; monitor by LC–MS.
• For salt formation to improve solubility or isolate specific forms, titrate with mineral or organic acids (HCl, HBr, p-TsOH) under controlled conditions and characterize by PXRD/DSC.
• Stability screens: evaluate hydrolytic stability across pH 2–10 and thermal stability at 40–60 °C to inform processing and storage.

All numeric values (temperatures, times, yields) should be established experimentally for this specific lot; do not extrapolate without verification.

Safety and Handling

Item-specific hazard data (from Product Data):

• GHS classification, pictograms, signal word, H-statements: Not specified for this item; refer to SDS.

General laboratory safety guidance (not item-specific; follow your institutional EHS policies):

• Handle in a chemical 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 conditions typical for nitrogen-rich heterocycles and organics: strong oxidizers, strong acids/bases, and reactive acylating/alkylating agents unless intended in a controlled synthesis.
• If in powder form, minimize dust generation; use antistatic measures when weighing. If supplied in solution, verify solvent hazards on the SDS.
• First aid (overview; defer to SDS): in case of skin/eye contact, rinse with water for ≥15 min; if inhaled, move to fresh air; if ingested, seek medical attention. Provide SDS to healthcare personnel.
• Spill/cleanup: contain solids by gentle sweeping with minimal dust; for solutions, absorb on inert material. Dispose of waste per local regulations.

SDS is the authoritative source for classification, exposure limits, and emergency measures. Request the lot-specific SDS/CoA prior to use.

Solvent Selection

Item-specific solvent data are not provided. The following is a practical, general approach for small molecules of uncertain solubility profiles:

• Selection strategy:

  • Begin with a small solubility screen (room temperature, 1–10 mg/mL target) in: water, phosphate buffer (pH 6–8), MeOH, EtOH, isopropanol, acetonitrile, acetone, ethyl acetate, DMSO, and DMF.
  • If basic nitrogens are suspected (as in many triazine/melamine derivatives), assess solubility at pH 2–4 (e.g., citrate buffer) to probe salt-forming potential.
  • For LC method development, DMSO stock solutions (10–50 mM) diluted into aqueous-organic mobile phases (ACN/H2O or MeOH/H2O with 0.1% FA or NH4OAc) are commonly robust.

• Considerations for assays and synthesis:

  • For biochemical assays, keep final DMSO ≤0.5–1% v/v to limit solvent effects.
  • For parallel synthesis or derivatization, polar aprotic solvents (DMF, NMP, DMSO) may enhance reactivity with nucleophiles/electrophiles; confirm compatibility with your chemistry.

• Quick comparison (general guidance):

  • DMSO: highest solvency; hygroscopic; easy for 10–100 mM stocks.
  • DMF: strong solvency; lower viscosity; moisture sensitive.
  • MeOH/EtOH: greener, volatile; limited capacity for highly polar/ionic species.
  • ACN: good for HPLC; moderate solvency; low viscosity.

Note: Choose solvents based on your verified structure/assay requirements; finalize selection after consulting the lot-specific CoA/SDS.

Storage and Reconstitution

Item-specific conditions (from Product Data):

• Storage conditions: Room temperature.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.

General best practices (not item-specific):

• Keep container tightly closed in a dry, well-ventilated place away from heat and direct light. If hygroscopic or moisture-sensitive, consider storing in a desiccator or under inert gas after opening.
• After first opening, record the open date and manage by aliquoting to reduce ambient exposure.

Reconstitution guidance for research use:

• If supplied as a solid: dissolve in an appropriate solvent (often anhydrous DMSO) to prepare a concentrated stock (e.g., 10–50 mM), filter if required (0.22 µm PTFE), and store aliquots at –20 °C to minimize freeze–thaw. Warm to room temperature before opening to avoid condensation.
• If supplied as a solution: verify solvent and concentration on the label/CoA; store as directed and avoid repeated freeze–thaw.

Stability note:

• Definitive stability, solubility limits, and solution shelf life are not specified for this item; refer to the lot-specific CoA/SDS and confirm by in-house analytical checks prior to critical experiments.

Structure and Identity

Brief overview: Trimelamol (SKU T1015272) is supplied as a research-use small molecule in our screening/compound library category.

Item-specific identifiers (from Product Data):

• Product name: Trimelamol
• SKU: T1015272
• CAS: 64124-21-6
• PubChem CID: 92368
• InChIKey: 219490 (as provided)
• 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 (context and literature notes — not item specifications):

• The trivial name “Trimelamol” is used in the literature for melamine-derived small molecules. Specific atom connectivity, stereochemistry (if any), and functionalization for the material supplied in this catalog entry are not stated in the Product Data.
• Without an authoritative structural string (SMILES/InChI) or formula in the CoA/SDS, structural assertions should not be assumed. Please consult the batch CoA or contact Technical Support for definitive identity descriptors.

2D structure description (general guidance):

• If Trimelamol corresponds to a melamine-derived scaffold, expect a 1,3,5-triazine core bearing three exocyclic substituents; however, this is a literature-oriented inference only. The exact substitution pattern, oxidation state, and heteroatom content must be verified from the CoA/SDS for the specific lot you receive.

Synthetic Utility

Item-specific functional groups and reactivity are not provided in the Product Data; therefore, specific transformations cannot be prescribed.

General considerations (literature-oriented, not item-specific):

• If Trimelamol is a melamine/triazine-derived scaffold, synthetic utility often arises from:
  • Nucleophilic aromatic substitution (SNAr) on activated triazine positions to introduce amines, thiols, or alcohols.
  • Condensation/aminolysis reactions to diversify substituents on the heteroaromatic core.
  • Salt formation at basic nitrogens (if present) for purification or crystallization.
• Derivatization strategies for library expansion may include carbamate/urea formation, alkylation/acylation of exocyclic nitrogens, or linkage to reporter tags for chemoproteomics (biotin/azide handles) provided the scaffold supports such modifications.

Practical tips:

• Secure the exact structure (SMILES/InChI) and any protective groups/stabilizers from the CoA before planning transformations.
• Pilot reactions on milligram scale with LC–MS tracking to ensure chemoselectivity and stability. Employ anhydrous, oxygen-controlled conditions as required by the chosen chemistry.

Target Specificity

Target specificity data (e.g., protein/biomolecular targets, Kd/IC50, selectivity) are not provided for this item.

Notes:

• This listing is part of a small-molecule/compound library and is supplied without claims of biological target specificity.
• Any target interactions must be determined empirically in your assays and validated with orthogonal methods.