Toldimfos - ≥95% , CAS No.57808-64-7

CAS: 57808-64-7 Cat. No.: T1039033 Fórmula: C₉H₁₃NO₂P⁺ Peso molecular: 198.180

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CC1=C(C=CC(=C1)N(C)C)[P+](=O)O
• IUPAC Name: [4-(dimethylamino)-2-methylphenyl]-hydroxy-oxophosphanium
• InChIKey: RQGQCGAOGULZGB-UHFFFAOYSA-O
• INCHI: 1S/C9H12NO2P/c1-7-6-8(10(2)3)4-5-9(7)13(11)12/h4-6H,1-3H3/p+1
• Peso molecular: 198.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Organophosphorus compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Tertiary amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organonitrogen compound - Amine - Organic cation - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino 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

Propriedades químicas e físicas

• Peso molecular: 198.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 198.068 Da
• Monoisotopic Mass: 198.068 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 1
• 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

The Product Data do not include tested applications. The following general protocols are suitable for small-molecule library compounds and should be adapted after confirming Toldimfos identity and solubility.

• DMSO stock preparation

  • Weigh compound quickly to limit ambient moisture exposure.
  • Dissolve in anhydrous DMSO to 10–50 mg/mL; vortex and, if needed, sonicate briefly.
  • Filter (0.22 µm PTFE) for sterile or particulate-free stocks. Aliquot into amber vials/plates.

• Aqueous working solutions

  • Dilute DMSO stocks into pre-warmed buffer or media with vigorous mixing to the desired final concentration; keep final DMSO ≤0.5–1% v/v when working with cells/enzymes.
  • Confirm absence of precipitation visually and by light scattering or UV baseline stability.

• Plate handling (HTS)

  • Dispense with acoustic or pin tools; backfill with DMSO to normalize plate DMSO concentration across wells.
  • Store source plates desiccated and at controlled temperature; minimize freeze–thaw by single-use aliquots.

Document exact solvents, concentrations, and lot numbers for reproducibility.

Biological Roles

• Item-specific biological role(s) for Toldimfos are not provided in the Product Data. No claims are made regarding mechanism, targets, or physiological function.

Guidance for researchers (general)

• If using in biochemical or cell-based assays, first confirm identity and purity. Prepare a DMSO stock, perform a vehicle control, and run a concentration–response with at least 10 points to capture potency and potential off-target effects.
• Evaluate aggregation or nonspecific interference using orthogonal counterscreens (e.g., detergent controls, redox/thiol reactivity checks, and light absorption/fluorescence interference assessments).
• Establish stability in assay buffers (pH 6.5–7.5) and in the presence of common cofactors (ATP, metal ions) if relevant to your system.
• For data transparency, annotate results with the exact lot, solvent system, and analytical confirmation.

Note: This product is for research use only and is not intended for diagnostic or therapeutic applications.

Buffer Applications

• Toldimfos is provided as a small molecule/compound library entry; it is not a buffering agent and no buffer system is specified for this item.

Practical notes

• If the compound needs to be formulated in aqueous media for assays, select a buffer appropriate to your biology (e.g., PBS, HEPES, Tris) and verify compound stability across the pH range and ionic strength of interest.
• Use co-solvents (e.g., ≤1% DMSO or ethanol) to aid aqueous delivery when direct dissolution is poor, ensuring the buffer capacity and pH remain within target ranges.

Green Alternatives

Without a confirmed structure or application, substitution decisions should center on solvent and process choices rather than the molecule itself.

Greener solvent strategy (general)

• Prefer water, ethanol, isopropanol, or ethyl acetate where feasible. Reserve higher-impact solvents (DMF, DMAc, NMP, DCM) for when strictly necessary.
• For apolar media, explore Cyclopentyl methyl ether (CPME) or 2-MeTHF as greener alternatives to diethyl ether/THF for extractions or reactions, balancing peroxide risk and recyclability.
• Replace chlorinated solvents (DCM, CHCl3) with EtOAc, MeTHF/CPME, or toluene when chromatographically and reactivity-wise acceptable.
• Minimize DMSO volumes in biological work to reduce downstream solvent load; consider ethanol or aqueous cosolvent systems when compatible with stability and assay constraints.

Process intensification

• Employ microscale HT solubility screens to avoid unnecessary solvent use.
• Recover and recycle solvents where permissible; use in-line drying (molecular sieves) instead of repeated solvent exchanges.

Trade-offs

• Greener ethers (2-MeTHF/CPME) offer better safety profiles but may change reaction selectivity and have distinct water content equilibria.
• Ethanol is greener than ACN but has stronger hydrogen-bonding, which can alter chromatographic behavior and solubility.

Pharmaceutical Uses

• No pharmacopeial grade, excipient role, or formulation use is specified for this item. This catalog entry is intended for research use only.

General considerations (non-clinical)

• If used as an analytical reference in pharmaceutical research, verify identity by orthogonal methods (NMR/HRMS) and purity by HPLC with photodiode array. Record water and residual solvent content when method performance is sensitive to these parameters.
• For preformulation research (in vitro only), assess solubility across biorelevant media (FaSSIF/FeSSIF simulants) and perform forced degradation (oxidative, thermal, photolytic, hydrolytic) to map stability-indicating methods. Do not construe this as clinical guidance.

Physical Properties

Item-specific specifications

• 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.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD, pKa, refractive index: Not specified for this item; refer to CoA/Spec Sheet.

Guidance for characterization (general/literature practices – not item-specific specs)

• If solid, determine MP by DSC or capillary method; if oil or low-melting solid, report as “liquid/softening” with range.
• Assess solubility empirically across a standard panel (water, PBS, methanol, ethanol, isopropanol, acetonitrile, acetone, DMSO, DMF, ethyl acetate, toluene, heptane) at room temperature; quantify by UV/Vis or HPLC.
• Where ionizable groups are expected, perform pH–solubility profiling (pH 2–10) to guide buffer choice and stock preparation.
• Verify purity and identity by HPLC/UPLC and orthogonal spectroscopic data (1H/13C/heteronuclear NMR, HRMS). If phosphorus is present, 31P NMR can be diagnostic.
• Hygroscopicity or deliquescence can be checked gravimetrically via controlled-humidity exposure (e.g., 40–60% RH) before long-term storage planning.

Quality and Grades

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

Context and guidance

• When grade is unspecified, assume “research grade” intended for non-clinical laboratory use only. Confirm assay purity, ID tests, and impurity profile on the CoA prior to regulated use.
• For screening libraries, vendors typically provide an HPLC (or UPLC) purity value, identity by MS/NMR, and water/volatile content by KF/GC. If these are critical to your work (e.g., biochemical assays, medicinal chemistry), request the current lot’s CoA.
• If your application is chromatography-sensitive (e.g., UV detection), ask for a UV trace to ensure low baseline drift and absence of strongly absorbing impurities.
• Stabilizers/inhibitors: None specified for this item. If the compound is prone to hydrolysis, oxidation, or polymerization, a stabilizer may be present; verify on CoA and consider removal (e.g., short-path, preparative HPLC) if it interferes with your workflow.
• Trace metal, peroxide, or residual solvent limits: Not specified for this item; refer to CoA/Spec Sheet.

Documentation

• Request batch-specific: CoA, Spec Sheet, and if available, NMR spectra and LC/MS chromatograms for your QA/QC records.

Reaction and Applications

Manufacturer Applications: Not specified for this item.

General research uses for cataloged small molecules (non-medical)

• Chemical biology and screening: Use as a member of a compound library for target-agnostic phenotypic screens or target-based binding/enzymatic assays. Establish identity/purity before screening to avoid false positives.
• Analytical reference: Employ as a reference standard or system suitability compound in method development after verifying structure and purity.
• Materials/cheminformatics: Include in computational sets for QSAR/QSPR, docking, or ADME property modeling once a definitive structure file is obtained.

If using in synthesis

• Because the functional groups are not specified here, define stability to water, oxygen, light, and heat by small-scale stress tests (e.g., LC/MS monitoring at RT/40 C, pH 2/7/10, air vs N2).
• For potential organophosphorus compounds (common for names ending in “-fos”), 31P NMR can rapidly report on integrity and reaction progress; however, confirm that Toldimfos indeed contains phosphorus from a trusted structural source before relying on this.

Documentation

• Record batch/lot, preparation method, and analytical data for reproducibility of screening or synthetic results. Ensure “Research use only” compliance.

Reaction Conditions

• Item-specific reaction conditions are not available. The following general laboratory practices apply when handling small molecules with unknown or partially specified properties:

General handling and evaluation

• Conduct a small-scale stability screen: RT and 40 C, in air vs inert atmosphere, and in pH 2/7/10 aqueous buffers with and without organic cosolvent; monitor by LC/MS over 24–72 h.
• Light sensitivity check: Expose aliquots to ambient lab light vs foil-wrapped controls; compare by HPLC/UPLC.
• Moisture sensitivity: If degradation is observed in wet solvents, handle under dry nitrogen/argon and use anhydrous solvents (molecular sieves, sure-seal bottles).

Stock preparation

• Prepare 10–50 mg/mL DMSO stock (if soluble) and filter through 0.22 µm PTFE/nylon. Store aliquots to minimize freeze–thaw; verify stability after 1–2 weeks by HPLC.

Analytical methods

• RP-HPLC with C18 columns (water/ACN or water/MeOH, 0.1% formic acid or ammonium formate) is a versatile starting point. Record UV spectra (200–400 nm) to track potential coeluting impurities.

Safety and Handling

Regulatory/GHS (from Product Data)

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

General laboratory precautions (not a substitute for SDS)

• Treat as a potentially hazardous small molecule. Avoid inhalation of dust/aerosols and contact with skin/eyes. Use in a fume hood.
• Personal protective equipment: lab coat, safety glasses or splash goggles, appropriate chemical-resistant gloves (e.g., nitrile). For weighing fine powders, consider a dust mask or respirator as per institutional policy.
• Storage incompatibilities: Without confirmed structure, avoid contact with strong oxidizers and strong acids/bases. Keep away from ignition sources and reactive metals until compatibility is known.
• First aid (overview): Inhalation—move to fresh air; Skin—wash with soap/water; Eyes—rinse with water for several minutes; Ingestion—rinse mouth; seek medical attention in all cases and provide the SDS to responders.
• Spill response: Contain and collect with inert absorbent. Avoid creating dust. Dispose according to local regulations.
• Waste: Accumulate in a clearly labeled container; segregate halogenated and non-halogenated organic wastes per facility guidelines.

Authoritative safety information always resides in the product’s SDS. Consult the SDS before first use.

Solvent Selection

Item-specific solubility is not specified. The following is a practical, general solvent-selection workflow for small molecules used in screening or synthesis:

• Primary screening set: DMSO, DMF, methanol, acetonitrile, ethanol, isopropanol, acetone, ethyl acetate, toluene, heptane, and water/buffers (pH 2–10). Determine qualitative solubility at room temperature and at 37–40 C.
• Stock solutions for assays: If water-insoluble, begin with DMSO (10–50 mg/mL), then dilute into assay media ensuring final DMSO ≤0.5–1% v/v to minimize biological interference (general practice).
• pH-assisted solubility: If the molecule is acidic or basic (unknown here), dissolve in mildly basic or acidic aqueous media respectively, staying within assay-compatible pH.
• Co-solvent systems: Water-miscible organics (MeOH, EtOH, ACN) can aid preparation of clear solutions before aqueous dilution.
• Anhydrous operations: For moisture-sensitive molecules, use anhydrous, oxygen-free solvents and handle under inert atmosphere.

Comparison (general)

• DMSO vs DMF: DMSO has lower volatility and is commonly used for biological screening stocks; DMF is useful synthetically but less favored in HTS plates.
• ACN vs MeOH: ACN offers lower viscosity and stronger elution in RP-HPLC; MeOH is greener but may form azeotropes.

Always confirm compatibility with your assay/chemistry and with the compound’s stability profile.

Storage and Reconstitution

Item-specific conditions

• Storage: Room temperature (Product Data). Protect from excessive heat and humidity. Keep container tightly closed.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (non-item-specific)

• If long-term storage is required, consider secondary containment with desiccant and low-light conditions. For moisture- or light-sensitive compounds (unknown here), use amber vials under inert atmosphere.
• For solution stocks, prepare single-use aliquots (e.g., in DMSO or appropriate solvent) and store at −20 to −80 C to minimize degradation and freeze–thaw cycles. Verify freeze–thaw stability experimentally.
• Reconstitution: Choose solvent based on solubility screening. Start with anhydrous DMSO, DMF, or alcohols; warm gently (≤40 C) and sonicate if needed. Do not exceed conditions that risk decomposition.

Always refer to the lot-specific CoA/SDS for authoritative storage, stability, and handling instructions. Research use only.

Structure and Identity

• Product name: Toldimfos (SKU: T1039033)
• CAS: 57808-64-7 (Product Data)
• PubChem CID: 6328636 (Product Data)
• InChIKey: 323107 (as provided; appears truncated/non-standard — verify on CoA/SDS)
• 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

• Item-specific structural features (ring systems, functional groups, stereochemistry): Not specified in Product Data. Please consult the Certificate of Analysis (CoA) or Safety Data Sheet (SDS) for definitive structural identifiers (complete InChIKey, SMILES, and any stereochemical annotations).

Notes for researchers

• If you require unambiguous structure confirmation, request the structure file (SDF/MOL/SMI) or run orthogonal ID tests (HRMS, 1H/13C NMR, FTIR, and, if relevant, 31P NMR) against literature references for Toldimfos.
• For cheminformatics work, cross-verify CAS 57808-64-7 and CID 6328636 in external databases to obtain canonical SMILES and a complete InChI/InChIKey prior to in silico modeling or inventory registration.

Synthetic Utility

• Functional groups and reactivity of Toldimfos are not specified in the Product Data; therefore, specific synthetic transformations cannot be recommended here without structural confirmation.

General strategy for leveraging an unknown or variably specified small molecule in synthesis

• Determine functional handles via spectroscopy (e.g., IR bands for carbonyls/phosphates/phosphonates, 1H/13C NMR patterns for (hetero)aromatics/aliphatic motifs, heteronuclear NMR such as 31P/19F when applicable).
• Establish chemoselectivity by small pilot reactions under orthogonal conditions (acidic, basic, redox, and catalytic) while monitoring by LC/MS.
• If phosphorus is present (to be verified), 31P NMR can guide coupling, oxidation state, and substitution reactions; however, confirm that Toldimfos indeed contains P before planning phosphorus-specific chemistry.
• For scale-up, profile impurity formation and design a robust purification (crystallization or flash/preparative HPLC) based on the compound’s polarity and solubility.

Target Specificity

• Target, binding partners, or enzyme/receptor specificity are not provided for this product.
• No antibody/biologic attributes (epitope, clone, isotype, species reactivity) apply to this small-molecule catalog item.

If used in discovery research, determine target engagement using appropriate biochemical/biophysical assays (e.g., enzyme kinetics, DSF, ITC, SPR) once a validated structure is confirmed.