Tinopal 5BM - ≥95% , CAS No.13863-31-5

CAS: 13863-31-5 Cat. No.: T951840 分子式: C₃₈H₃₈N₁₂Na₂O₈S₂ 分子量: 900.900 EC番号: 237-600-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(C)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=CC=CC=C6.[Na+].[Na+]
• IUPAC Name: disodium;5-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• InChIKey: VVYVUOFMPAXVCH-QDBORUFSSA-L
• INCHI: 1S/C38H40N12O8S2.2Na/c1-49(19-21-51)37-45-33(39-27-9-5-3-6-10-27)43-35(47-37)41-29-17-15-25(31(23-29)59(53,54)55)13-14-26-16-18-30(24-32(26)60(56,57)58)42-36-44-34(40-28-11-7-4-8-12-28)46-38(48-36)50(2)20-22-52;;/h3-18,23-24,51-52H,19-22H2,1-2H3,(H,53,54,55)(H,56,57,58)(H2,39,41,43,45,47)(H2,40,42,44,46,48);;/q;2*+1/p-2/b14-13+
• 分子量: 900.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Stilbenes
      • Subclass Sulfonated stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Stilbenes
• Subclass: Sulfonated stilbenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonated stilbenes
• Alternative Parents: Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Styrenes Aniline and substituted anilines Dialkylarylamines N-aliphatic s-triazines 1,3,5-triazines Heteroaromatic compounds Organosulfonic acids Sulfonyls Azacyclic compounds Secondary amines Alkanolamines Organic sodium salts Organic oxides Hydrocarbon derivatives Organopnictogen compounds Primary alcohols Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfonated stilbene - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Styrene - Dialkylarylamine - Aniline or substituted anilines - Amino-1,3,5-triazine - Aminotriazine - N-aliphatic s-triazine - Monocyclic benzene moiety - Triazine - Benzenoid - 1,3,5-triazine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Organic alkali metal salt - Organoheterocyclic compound - Secondary amine - Azacycle - Alkanolamine - Organic salt - Organic oxide - Organic nitrogen compound - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organopnictogen compound - Amine - Organic zwitterion - Organic sodium salt - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
• 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

化学的性質と物理的性質

• 分子量: 900.900 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 16
• Exact Mass: 900.217 Da
• Monoisotopic Mass: 900.217 Da
• Topological Polar Surface Area: 304.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1410.000
• 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: 3

XLogP3

Application Protocols

No item-specific validated protocols were provided for SKU T951840.

General protocol outlines (to be adapted and validated):

• Fluorescence stock solution preparation:
  • Weigh the dye quickly to minimize light exposure. Dissolve in a suitable solvent (e.g., DMSO, DMF, or water if soluble) to 1 mg/mL. Sonicate briefly if needed and filter (0.2 µm PTFE or PES). Store aliquots protected from light.
• Spectral characterization:
  • Record UV-Vis (200–500 nm) and fluorescence emission upon near-UV excitation. Document solvent composition and concentration to ensure reproducibility.
• Substrate whitening/tracing test (materials):
  • Prepare a dilute working bath (e.g., 10–200 ppm in water or water/alcohol). Immerse substrate (paper/textile/polymer film) for a defined time, rinse, dry, and evaluate under 365 nm UV. Optimize concentration to avoid self-quenching or greenish hue.
• Microscopy stain (exploratory):
  • Apply a low-µM working solution to the sample, incubate briefly, rinse to remove unbound dye, and image with UV/near-UV excitation and a blue-emission filter set. Validate specificity and photostability for your sample type.

Always perform small-scale pilots to determine compatibility and performance. Document safety controls per SDS.

Biological Roles

This product is a synthetic fluorescent brightener intended for research and materials applications. It has no endogenous biological role.

General literature context (not item-specific):

• Many Tinopal-type compounds are known to non-covalently associate with polysaccharide-rich matrices such as cellulose and chitin via π–π and hydrogen-bonding interactions, which underpins their use as whiteners/stains. This interaction is physical, not biological signaling.
• In microbiological method development, certain stilbene-type brighteners have been explored as fluorochromes for visualizing structural carbohydrates. Any such use must be validated for the specific compound identity and purity; do not infer biological selectivity without empirical data.
• Toxicology/ecology: FWAs can exhibit persistence and aquatic fluorescence; hazard and fate are compound-specific. Refer to the SDS and local regulations for environmental handling and exposure controls.

Important: No medical, diagnostic, or therapeutic uses are claimed or supported. For bench research only. Verify compatibility with biological samples (cytotoxicity, background fluorescence, photostability) prior to experimental use.

Buffer Applications

Optical brighteners are not classical buffering agents and do not define pH. Therefore, there are no standard buffer recipes or pH ranges associated with Tinopal 5BM.

Practical notes when using in buffered systems (general guidance):

• Select buffers with minimal UV absorbance in the excitation range (e.g., phosphate, HEPES) to avoid background. Avoid high-concentration Tris at deep-UV wavelengths due to possible absorbance.
• Maintain consistent ionic strength and pH to limit spectral shifts arising from ionization or aggregation (compound-dependent).
• Filter buffers (0.2 µm) and protect samples from ambient UV to improve fluorescence reproducibility.

For pH control, use conventional buffers appropriate to your application. This product does not confer buffering capacity.

Green Alternatives

Context: Optical brighteners are specialty organics designed for high fluorescence. “Greenness” considerations relate to solvent use, loadings, and end-of-life behavior.

Greener practice options (general guidance):

• Solvent minimization: Prefer water or water-rich systems when working with water-soluble brighteners; limit DMSO/DMF/NMP volumes. If an organic stock is necessary, use lower-toxicity solvents (e.g., ethanol, isopropanol) when compatible with solubility and spectral requirements.
• Dose optimization: Exploit high molar absorptivity and quantum yield to work at the lowest effective concentration, minimizing chemical footprint and downstream waste treatment.
• Light management: Use efficient excitation sources and optical filters to reduce exposure times and energy consumption during imaging or QA workflows.
• Waste handling: Segregate dye-containing waste; activated carbon or advanced oxidation may be required for treatment—coordinate with EHS to avoid persistent emissions.

Illustrative comparison (general, not item-specific):

• DMSO or DMF stocks: excellent solvency but higher EHS burdens.
• Ethanol/water mixtures: greener, renewable-origin option if the brightener is sufficiently soluble and stable; verify spectral characteristics.
• Solid-phase application (impregnation/coating) vs. solution use: can reduce solvent volumes but may introduce polymeric carriers—assess full life cycle impacts.

Pharmaceutical Uses

This product is offered for research use only. No medical, diagnostic, or therapeutic uses are supported.

General formulation context (not item-specific):

• Fluorescent brighteners are not typical pharmaceutical excipients. In specialized R&D settings, fluorescent tracers may be used in device/materials testing or process visualization, but such uses require rigorous safety and regulatory evaluation.
• Compendial status: Not specified for this item; refer to CoA/Spec Sheet. Optical brighteners generally do not have pharmacopeial monographs for human use.

If considering integration into materials for device R&D or analytical tracing, perform full compatibility, extractables/leachables, and regulatory assessments. For GMP or clinical contexts, source materials with appropriate certifications and documented impurity profiles—this research-grade product is not intended for those applications.

Physical Properties

Item-specific specifications are not provided for this SKU; consult the CoA/Spec Sheet for definitive values.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point: Not applicable/Not determined for polymeric/thermally fragile fluorescent brighteners; check CoA.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD: Not specified for this item; refer to CoA/Spec Sheet.
• pKa: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not applicable for solids; not specified for this item.

General literature (context, not item-specific):

• Many Tinopal-type brighteners are solid powders (often yellowish to off-white) with strong blue fluorescence under 365 nm UV.
• Water solubility varies widely: disulfonated variants are typically water-soluble; neutral variants are more soluble in organic media (DMF, DMSO) and sparingly in water.
• Photophysical profile (typical for stilbene/distyrylbiphenyl FWAs): absorption band in near-UV; blue emission with high quantum yield in dilute solutions; fluorescence may be environment-sensitive (polarity, aggregation).
• Thermal behavior: FWAs may discolor at elevated temperatures; some decompose prior to boiling.

Note: Use the SDS and CoA for any process design or analytical QC; do not rely on literature estimates for compliance-critical parameters.

Quality and Grades

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

How to interpret grades for optical brighteners and specialty dyes (general guidance):

• Research grade: Suitable for most lab applications including fluorescence studies, method development, and material treatments. May not include tight controls on trace inorganics or particle size.
• High-purity/analytical grade (when specified): Tighter specifications on purity (e.g., HPLC area%), ash, moisture, and color strength. Beneficial for quantitative fluorescence work or when used as a reference standard.
• Application-specific grades (textile/paper/plastics): Can differ by counterion content, particle size distribution, dispersants, or optical strength; these do not necessarily translate to analytical suitability.

Item-specific QC expectations:

• For SKU T951840, consult the CoA for purity assay method (e.g., HPLC/UV), moisture/LOD, fluorescence strength, and spectral profile if available. Do not assume water/peroxide/metal specs in absence of documentation (use: Not specified for this item; refer to CoA/Spec Sheet.).

Stabilizers/additives:

• Not specified for this item; refer to CoA/Spec Sheet. If present in some FWAs, dispersing agents or salts can influence solubility and spectral baselines.

Reaction and Applications

Manufacturer application text was not provided. The following summarizes common laboratory applications for Tinopal-type fluorescent brighteners (general literature; verify suitability for your system):

• Fluorescence tracer/whitener: Added at low ppm levels to paper, textiles, and polymers to enhance brightness by absorbing near-UV and emitting blue light.
• Analytical marker: Used as a fluorescent tracer for flow studies, detergent formulations, and environmental tracing due to strong UV-excited emission and low background at visible wavelengths.
• Microscopy stain (method development): Stilbene-type FWAs can bind non-covalently to polysaccharide-rich matrices (e.g., cellulose, chitin) and are sometimes explored for visualization of structural fibers in materials science or biology research. Validate excitation/emission maxima and binding behavior for the exact “5BM” type before use.
• Spectroscopic standard: Can serve as a qualitative check of UV lamp output and instrument response due to intense, characteristic fluorescence (use appropriate reference standards for quantitative calibration).

Practical notes:

• Prepare fresh, filtered stock solutions; monitor for self-absorption or inner-filter effects at high concentration.
• Avoid strong oxidants and prolonged high-intensity UV to reduce photobleaching.
• Adsorption to surfaces (glass/plastics) can be non-negligible; pre-rinse containers with working solution to stabilize readings.

Reaction Conditions

This product is not primarily intended as a reagent for chemical reactions. Accordingly, no item-specific reaction conditions are provided.

General laboratory use conditions for fluorescent brighteners (literature context):

• Solution preparation: 0.01–1.0 mg/mL stocks are typical for spectroscopic and imaging applications, depending on molar absorptivity and detector sensitivity. Choose solvent based on actual solubility (see Solvent Selection) and filter before use.
• Spectroscopy: Excitation is generally in the near-UV; emission in the blue region. Optimize slit widths and integration times to avoid inner-filter effects and self-quenching at higher concentrations.
• Coating/additive workflows: In materials testing, 10–1,000 ppm loadings can provide noticeable fluorescence; exact loadings are substrate- and objective-dependent.
• Stability: Minimize exposure to strong oxidants and intense UV light. Monitor for photobleaching or spectral drift over time.

If you intend to explore chemical modification of this compound, first confirm exact structure and purity from the CoA and characterize baseline spectra (UV-Vis/fluorescence) to detect any degradation during attempted reactions.

Safety and Handling

Hazard classification for this specific item has not been provided. Always review the product SDS before use.

Item-specific safety data (from Product Data):

• GHS classification: Not specified for this item; refer to SDS.
• Signal word: Not specified for this item; refer to SDS.
• Hazard (H) statements: Not specified for this item; refer to SDS.
• Pictograms: Not specified for this item; refer to SDS.

General handling guidance (literature/practice, not item-specific):

• PPE: laboratory coat, safety glasses, and suitable gloves (e.g., nitrile). Avoid dust generation; handle powders in a fume hood or with local exhaust.
• Avoid inhalation and contact with skin/eyes. Wash thoroughly after handling. Prevent release to the environment unless permitted.
• Incompatibilities commonly relevant to organic dyes: strong oxidizers (may bleach or degrade), strong acids/bases (can alter ionization/solubility), prolonged exposure to UV light (photo-fading or isomerization possible).
• First aid (overview; defer to SDS):
  • Inhalation: move to fresh air; seek medical attention if symptoms persist.
  • Skin/eye contact: rinse with water for several minutes; remove contaminated clothing; seek medical attention if irritation develops.
  • Ingestion: rinse mouth; do not induce vomiting; seek medical advice.
• Spills: avoid dust; sweep up with minimal agitation; collect for disposal according to local regulations. Wet-wipe residues to minimize dust.

Environmental note: FWAs are designed for high fluorescence at low levels; avoid unnecessary release to drains. Dispose per institutional and regulatory guidance.

Solvent Selection

Item-specific solubility/miscibility is not provided; consult the CoA/Spec Sheet for definitive guidance.

General solvent considerations for Tinopal-type fluorescent brighteners (literature context):

• Polarity class: aromatic conjugated dyes often dissolve in polar aprotic solvents (e.g., DMSO, DMF, NMP). Water solubility depends on ionic substituents (e.g., sulfonate salts increase aqueous solubility).
• Typical dissolution sequence for lab use: start with DMSO or DMF stock (1–10 mg/mL), then dilute into aqueous buffers or alcohols, monitoring for precipitation/aggregation. Gentle warming and sonication can help dissolution.
• Compatibility: Alcohols (MeOH, EtOH, i-PrOH) can serve as co-solvents for spectroscopic measurements. Avoid strongly acidic/basic media unless validated, as ionization can shift spectra.

Comparison (general, not item-specific):

• Water-soluble FWAs (disulfonated): readily prepared aqueous stocks; minimal need for organic co-solvent.
• Neutral FWAs: prefer DMSO/DMF stocks; aqueous dilution may require surfactant or small % organic.

Practical tips:

• Filter 0.2 µm prior to spectroscopic or imaging use to remove particulates that scatter light.
• Protect from prolonged UV exposure to limit photo-degradation during solution prep and storage.
• Record exact solvent composition with spectral data due to solvatochromism/aggregation effects.

Storage and Reconstitution

• Storage temperature (item-specific): Room temperature (from Product Data). Protect from light to maintain fluorescence.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Reconstitution: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (not item-specific):

• Keep container tightly closed in a dry, well-ventilated place. Minimize exposure to ambient UV/visible light; store in amber bottles or within light-blocking secondary containment.
• For solution stocks, use amber vials, purge headspace with inert gas if feasible, and refrigerate if compatible with solubility and stability; avoid repeated freeze–thaw. Track preparation date and solvent.
• If hygroscopicity is suspected, limit air exposure and consider desiccation. Allow solids to equilibrate to room temperature before opening to avoid condensation.

Shelf-life considerations:

• Periodically verify fluorescence intensity and spectral profile versus a fresh standard to detect degradation or contamination. Dispose of aged or discolored material per institutional guidelines.

Research Use Note: For research use only.

Structure and Identity

• Product name: Tinopal 5BM (optical brightener)
• CAS: 13863-31-5 (item-specific)
• InChIKey: 389891 (as provided in Product Data)
• 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 description (general literature context, not item-specific):

• The Tinopal family are synthetic fluorescent whitening agents (FWAs), most commonly based on stilbene or distyrylbiphenyl chromophores bearing sulfonate groups for water solubility. They strongly absorb in the near-UV (~340–380 nm) and emit blue fluorescence (~420–460 nm), counteracting yellowing in substrates like cellulose and certain polymers.
• Typical structural features reported for Tinopal-type FWAs include: conjugated π-systems (stilbene/distyryl linkage), electron-donating/withdrawing substituents that tune photophysics, and sometimes disulfonate sodium salts that improve aqueous performance. Exact ring substitution patterns for “5BM” should be confirmed from the certificate of analysis or a definitive spectral/structural reference.

2D structure notes (general):

• Extended planar aromatic core enabling π–π stacking with fibrous substrates (cellulose, chitin) and efficient fluorescence.
• Ionic functionality (e.g., sulfonates, when present) promotes water compatibility and dye-substrate substantivity.

Important: Where precise identifiers (definitive InChI, SMILES, MF, MW) are required for regulatory or computational use, consult the specific CoA/Spec Sheet for SKU T951840.

Synthetic Utility

As a finished fluorescent brightener, Tinopal 5BM is typically used as a tracer/additive rather than a synthetic building block. It is not commonly employed as a reagent or intermediate in general organic synthesis.

General insights (literature context, not item-specific):

• Functional group landscape for Tinopal-type FWAs often includes extended conjugated aromatic systems (stilbene/distyrylbiphenyl). When sulfonate groups are present, they confer water solubility but limit further derivatization without protection or counterion exchange.
• Photophysical properties (high ε, high ΦF) are the key “functional handles,” enabling use as a probe in analytical or materials workflows rather than as a chemical reactant.
• For chemists seeking to derivatize related scaffolds, common transformations include electrophilic substitution on activated rings, sulfonation/desulfonation (harsh conditions), or cross-coupling if halogen handles exist—however, such strategies are scaffold-specific and not guaranteed applicable to Tinopal 5BM as supplied.

Bottom line: Treat this SKU as a performance additive/fluorophore standard. If a functionalized precursor is required for conjugation chemistry, consider sourcing a derivative with a defined reactive handle (e.g., amine, carboxylate, azide) documented on its CoA.

Target Specificity

Not applicable. This product is not an antibody, enzyme inhibitor, or target-directed ligand. It does not have a defined biological target specificity in the pharmaceutical sense.

General note (literature context):

• Fluorescent brighteners may exhibit affinity for polysaccharide-rich materials (e.g., cellulose, chitin) via non-covalent interactions. Such affinity is physico-chemical rather than receptor/epitope-specific and must be empirically verified for the particular brightener and substrate.