TD-0212 TFA - ≥98% , CAS No.1073549-11-7

CAS: 1073549-11-7 Cat. No.: T648610 Fórmula: C₃₀H₃₅F₄N₃O₆S Peso molecular: 641.67 PubChem CID: 145925648

GRADE & PURITY ≥98%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Descripción general

TD-0212 TFA is an orally active dual pharmacology angiotensin II type 1 receptor (AT 1 ) antagonist and neprilysin (NEP) inhibitor, with a pK i of 8.9 for AT 1 and a pIC 50 of 9.2 for NEP

In Vitro

TD-0212 provides the enhanced activity of dual AT1/NEP inhibition with a potentially lower risk of angioedema relative to dual ACE/NEP inhibition. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

TD-0212 produces blood pressure reductions similar to omapatrilat and combinations of AT1 receptor antagonists and NEP inhibitors in models of renin-dependent and -independent hypertension . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:pKi: 8.9 (AT 1 ) pIC50: 9.2 (NEP)

Specifications

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

TD-0212 TFA is an orally active dual pharmacology angiotensin II type 1 receptor (AT 1 ) antagonist and neprilysin (NEP) inhibitor, with a pK i of 8.9 for AT 1 and a pIC 50 of 9.2 for NEP.

Condiciones de almacenamiento de almacenamiento

Store at -20°C,Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CCC1=C(N(C(=N1)OCC)CC2=C(C=C(C=C2)C3=CC=CC=C3C(=O)O)F)CNC(=O)C(CC(C)C)S.C(=O)(C(F)(F)F)O

IUPAC Name

2-[4-[[2-ethoxy-4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid;2,2,2-trifluoroacetic acid

InChIKey

HYFVVNVEHLLCLR-UQIIZPHYSA-N

INCHI

1S/C28H34FN3O4S.C2HF3O2/c1-5-23-24(15-30-26(33)25(37)13-17(3)4)32(28(31-23)36-6-2)16-19-12-11-18(14-22(19)29)20-9-7-8-10-21(20)27(34)35;3-2(4,5)1(6)7/h7-12,14,17,25,37H,5-6,13,15-16H2,1-4H3,(H,30,33)(H,34,35);(H,6,7)/t25-;/m0./s1

PubChem CID

145925648

Peso molecular

641.67

Propiedades químicas y físicas

• Solubilidad: DMSO : 125 mg/mL (194.80 mM; Need ultrasonic)

Application Protocols

The Product Data do not include tested applications or specific protocols for TD-0212 TFA. Nevertheless, the following generalized procedures are commonly used for small-molecule screening compounds. Adjust to your system and consult internal SOPs.

• DMSO stock preparation:
  • Allow vial to equilibrate to room temperature in a desiccator. Quickly weigh the required amount. Prepare 10–50 mM stock in anhydrous DMSO. Vortex until fully dissolved; brief sonication if necessary.
  • Aliquot into low-bind microtubes (amber if photosensitive behavior is suspected). Store at −20°C to −80°C. Avoid repeated freeze–thaw; use single-use aliquots.
• Aqueous working solutions:
  • Dilute DMSO stock into pre-warmed buffer or media to minimize precipitation. Maintain consistent final DMSO (≤0.1–1% v/v as assay-tolerated). Mix gently and use promptly.
• Plate-based assays (HTS):
  • Pre-dilute to intermediate plates to improve pipetting accuracy at low final concentrations. Include vehicle controls and reference standards.
• Analytical QC before use:
  • Optional spot checks by LC–UV or LC–MS to confirm identity/purity after storage. If MS suppression is suspected due to TFA, consider salt exchange prior to analysis.

Note: No manufacturer-verified application data are available for this item; the above are general best practices for small-molecule handling.

Biological Roles

No specific biological target, mode of action, or pathway association is provided in the Product Data for TD-0212 TFA. Accordingly, do not ascribe a biological role without corroborating data.

General considerations for small-molecule library compounds:

• Potential roles are entirely target- and assay-dependent (e.g., enzyme inhibition/activation, receptor modulation, protein–protein interaction perturbation). Any such roles must be established experimentally.
• The TFA salt form primarily influences formulation and handling rather than intrinsic pharmacology. Counterions can affect apparent solubility, permeability, and sometimes in vitro assay readouts (ionic strength, pH microenvironment), so control experiments are advisable.
• For biochemical assays, standardize vehicle (e.g., 0.1–1% DMSO), include appropriate positive/negative controls, and confirm dose–response reproducibility across lots.

Cautions:

• Avoid interpreting off-target effects from vehicle or counterion artifacts. If sensitivity to TFA is suspected, exchange to an alternative counterion (e.g., HCl) or free base and re-test.
• This product is for research use only and not intended for diagnostic, therapeutic, or clinical use.

Please consult the literature and your internal data packages for any putative biological roles of TD-0212; the manufacturer’s listing does not include target or pathway information.

Buffer Applications

TD-0212 TFA is a small-molecule research compound and is not itself a buffering reagent. Buffer preparation guidance is therefore not directly applicable.

Practical notes relevant to buffers in assays:

• Vehicle control: When dosing into buffered media, maintain consistent DMSO or co-solvent levels across control and treated samples.
• pH considerations: If dissolving directly in aqueous buffer, ensure the pH is compatible with both the TFA salt and the assay components. Adjusting pH may cause precipitation by shifting the ionization state of the parent base.
• Ionic strength: The trifluoroacetate counterion contributes to ionic strength at higher concentrations; at typical micromolar dosing it is usually negligible but should be considered for sensitive biophysical methods.

If a buffer system is needed for your assay, select based on assay pH requirements (e.g., phosphate, HEPES, MOPS, Tris). Specific recipes and pH ranges are standard and outside the scope of this compound’s product page.

Green Alternatives

TD-0212 TFA is a discrete small molecule rather than a process solvent; “green alternatives” apply primarily to solvent choices and handling strategies during its use.

• Reduce hazardous solvents:
  • Prefer water or aqueous buffers for dissolution if solubility and stability permit, minimizing DMSO/DMF use.
  • If organic co-solvent is required, ethanol or isopropanol can be greener alternatives to acetonitrile or DMF for some workflows.
• Minimize TFA in LC workflows:
  • Trifluoroacetic acid in mobile phases can suppress MS signals and contributes to halogenated waste. Consider formic acid (FA) or acetic acid for LC–MS when compatible with resolution and sensitivity needs.
• Waste and scale:
  • Handle at the smallest practical scale for screening campaigns. Segregate halogen-containing waste due to the TFA counterion.

Illustrative comparison (general guidance):

• Aqueous buffer (pH-optimized): highest EHS profile; may limit solubility for hydrophobic scaffolds.
• Ethanol: bio-based availability, low toxicity; volatility manageable; plastic compatibility considerations.
• DMSO: excellent solvency; not particularly green; persists in waste streams; keep volumes low.

Trade-offs:

• Greener solvents can change solubility and assay performance; validate potency and stability upon switching vehicles.

These recommendations are general for handling small-molecule TFA salts and are not item-specific specifications.

Pharmaceutical Uses

No excipient role, pharmacopeial status, or formulation usage is specified for TD-0212 TFA in the Product Data. This product is offered strictly for research use only.

General context for small-molecule salts (non-clinical):

• Salt selection studies: Medicinal chemists often evaluate alternative counterions (TFA, HCl, mesylate, fumarate) to optimize solid-state properties, solubility, and stability. Data derived from TD-0212 TFA may inform such assessments but is not a substitute for formal developability studies.
• Preformulation screening: Determination of solubility, pH–solubility profiles, and hygroscopicity can start from the research-grade salt, with subsequent re-salting to pharmaceutically acceptable counterions as needed.

Important restrictions:

• Not intended for human or veterinary use, API manufacturing, or clinical trials.
• Do not cite this catalog item as compliant with USP/EP/JP without explicit documentation. Any GMP-grade requirements, residual solvent limits, or elemental impurity assessments are not provided and should be requested separately if needed.

Physical Properties

Item-specific physico-chemical parameters are not provided in the current Product Data. Where values are not listed, do not treat the following as specifications; they are general considerations for small-molecule TFA salts.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point: Typically not applicable to ionic organic salts; many decompose before boiling (general observation, literature).
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility (general guidance):
  • Many amine TFA salts are readily soluble in water, methanol, ethanol, and DMSO; solubility in nonpolar solvents (e.g., hexanes, toluene) is often low.
  • For biological screening, stock solutions are commonly prepared in anhydrous DMSO at 10–50 mM; verify solubility experimentally.
• pKa/pKb (general context): The conjugate acid (TD-0212·H+) indicates the parent molecule contains at least one basic site; the exact pKa values are structure-dependent and not specified here.
• LogP/LogD: Not specified for this item; refer to CoA/Spec Sheet. Note that converting a free base to a TFA salt increases apparent polarity in aqueous media (literature generality).
• Hygroscopicity: Many TFA salts exhibit hygroscopic behavior; handle under low humidity as the product is to be stored desiccated per Product Data.

Always confirm any working values experimentally under your conditions; treat the CoA as the authoritative source for item-specific physical constants.

Quality and Grades

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet for assay, residual solvents, or chromatographic purity.

Interpretation and context:

• Screening- or library-grade small molecules are typically supplied at high chemical purity to support SAR and in vitro assay reproducibility. If the catalog lists HPLC, LC–MS, or NMR quality controls, those will appear on the CoA.
• Counterion identity matters: The TFA salt provides a defined stoichiometric association of TD-0212 with trifluoroacetate. Residual free acid or alternative counterions can influence solubility and biological assay outcomes; CoA usually reports counterion content or salt form confirmation.
• Stabilizers and additives: Not specified for this item; refer to CoA/Spec Sheet. In the absence of stabilizers, storage desiccated at −20°C (as specified) minimizes hydrolysis and hydration.
• Typical tests you may expect on request (general guidance):
  • Identity by 1H NMR/13C NMR and HRMS
  • Purity by HPLC/UPLC (UV/ELSD/MS)
  • Water content by Karl Fischer if relevant
  • Counterion quantitation (e.g., via ion chromatography or 19F NMR for TFA)

Practical recommendations:

• For quantitative biology/chemistry work, verify purity and salt stoichiometry against the lot-specific CoA.
• If your application is UV-sensitive (chromatography), ask for UV trace and impurity profile; TFA residues can have absorbance in the deep UV.
• Document any reprocessing (additional drying, salt exchange) to maintain traceability.

Reaction and Applications

As supplied, TD-0212 TFA is intended primarily as a research chemical/screening compound rather than as a stoichiometric reagent. Consequently, its “reaction” applications are limited compared with commodity reagents. Practical use cases include:

• Discovery screening:
  • Preparation of DMSO or aqueous stocks for biochemical/biophysical assays, high-throughput screening (HTS), or fragment/lead profiling.
  • Salt form provides consistent handling and can improve reproducibility in plate-based workflows.
• Physicochemical characterization:
  • Determination of pKa, logD, and permeability (PAMPA, MDCK) often uses the TFA salt as the supplied form. Ensure counterion is accounted for in calculations.
• Salt-to-free-base conversion (lab technique):
  • For synthetic elaboration or generation of alternative salts, the TFA salt can be basified (e.g., aqueous NaHCO3/Na2CO3, pH ~9–11) and extracted into an organic solvent to afford the free base. Dry and re-salt as needed (general practice; verify stability).
• Analytical method development:
  • LC–MS method tuning using formic acid or ammonium salts; consider that residual TFA can suppress MS ionization. If MS sensitivity is critical, wash or exchange counterion prior to analysis.

Notes:

• Drying: If hygroscopic, dry under high vacuum over P2O5 or molecular sieves at room temperature (avoid heat until stability is known).
• Degassing: Not typically required unless the application is oxygen/moisture sensitive.

These are general, literature-style practices for small-molecule TFA salts; consult the CoA and your internal methods for TD-0212–specific workflows.

Reaction Conditions

Because TD-0212 TFA is not positioned as a synthetic reagent, there are no canonical “reaction conditions” specific to this item in the Product Data. However, two condition sets are often relevant to handling TFA salts in a synthetic or analytical context:

1. Free base liberation (general guidance, literature-style):

• Dissolve TD-0212 TFA in minimal water or aqueous MeOH.
• Adjust to pH 9–11 with NaHCO3 or Na2CO3 while monitoring for precipitation of the free base.
• Extract with an organic solvent such as dichloromethane or ethyl acetate; dry (Na2SO4/MgSO4) and concentrate under reduced pressure at ≤40°C.
• Optional: Polish by short silica plug; avoid strong acid modifiers to prevent re-salting.

2. Salt exchange to alternative counterions:

• Pass an aqueous or alcoholic solution through a basic ion-exchange resin to obtain the free base in solution.
• Titrate with the desired acid (e.g., HCl in ether/IPA, fumaric acid in alcohol) to target a specific salt and stoichiometry.
• Crystallize by antisolvent addition or slow cooling; confirm by NMR/HRMS and XRPD if needed.

Analytical considerations:

• LC–MS mobile phases using formic acid or ammonium acetate favor MS sensitivity over TFA. If TFA must be used for chromatographic performance, consider post-column addition or source optimization.

All conditions should be validated for TD-0212 stability and compatibility before scale-up.

Safety and Handling

Authoritative safety classification for this specific item is not provided in the Product Data and may vary by jurisdiction and lot. Always refer to the product SDS for definitive guidance.

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

General laboratory precautions for small-molecule TFA salts:

• PPE: Wear lab coat, safety glasses, and appropriate chemically resistant gloves. Avoid inhalation of dusts and contact with skin/eyes. Work in a fume hood when weighing or dissolving powders.
• Handling: Product is noted to be stored desiccated; minimize exposure to ambient humidity. Reseal promptly after opening. For dusty solids, use antistatic tools and gentle techniques to limit airborne particulates.
• Incompatibilities: Strong bases may liberate the free base and neutralize the TFA counterion. Avoid mixing with strong oxidizers until compatibility is known. TFA residues can be corrosive in the presence of moisture; clean glassware appropriately.
• First aid (overview; defer to SDS): In case of skin/eye contact, rinse with water for several minutes; remove contaminated clothing. If inhaled, move to fresh air. If ingested or if symptoms persist, seek medical advice.
• Waste: Dispose of according to institutional and regulatory requirements for organic salts/medicinal chemistry compounds. Segregate halogen-containing waste streams if applicable to the counterion.

Note: This product is for research use only, not for human or veterinary use.

Solvent Selection

Solvent choice for TD-0212 TFA should be guided by polarity, intended application, and the ionic nature of the TFA salt.

• Likely miscibility and preferences (general for amine TFA salts):
  • Highly soluble: DMSO, DMF, methanol, ethanol, water (variable; test empirically)
  • Moderately soluble: Acetonitrile, isopropanol
  • Poorly soluble: Nonpolar solvents (toluene, hexanes, MTBE)
• Stock preparation for screening assays:
  • DMSO stocks at 10–50 mM are common. Vortex and, if needed, sonicate briefly. Filter through 0.22 μm only if compatible and if particulate is present.
• Pairing with assay media:
  • For biological assays, dilute DMSO stocks into buffered aqueous media; keep final DMSO ≤0.1–1% v/v as tolerated by your system.
• When to choose water vs DMSO:
  • If the salt is freely water-soluble and stable, direct aqueous dissolution can avoid DMSO artifacts. However, many discovery pipelines standardize to DMSO for consistency and stability.

Compact comparison (general guidance):

• DMSO: maximal solvating power; may affect some enzyme/cell assays at >0.5–1%.
• Methanol/Ethanol: good solubility; higher volatility; may extract plastics.
• Water/buffer: best for biocompatibility; ensure full dissolution and check for precipitation on pH changes.

Always confirm solubility and stability under your exact conditions. Use the CoA for item-specific information; treat the above as general guidance for TFA salts.

Storage and Reconstitution

Item-specific conditions (from Product Data):

• Storage: Store at −20°C, desiccated.
• Shipping: Ice chest + ice pads.

Best practices for storage:

• Primary container: Keep tightly sealed in a dry, inert atmosphere. If available, store in a desiccator with fresh desiccant. Minimize headspace humidity by purging with dry nitrogen/argon after opening.
• Hygroscopicity: Many TFA salts absorb moisture; weigh rapidly and reseal immediately. Record open/close events to track exposure.
• Light sensitivity: Not specified for this item; as a precaution, protect from prolonged light exposure until stability is known.

Reconstitution guidance (general for small-molecule TFA salts):

• Solvents: DMSO is the preferred solvent for concentrated stocks; water or aqueous buffers may be used if solubility permits. Methanol or ethanol are alternatives for intermediate stocks.
• Concentrations: 10–50 mM DMSO stocks are typical for screening. Verify complete dissolution; gentle warming (≤30–37°C) and brief sonication can help. Do not overheat.
• Aliquoting: Prepare single-use aliquots to avoid freeze–thaw cycles. Store aliquots at −20°C to −80°C in tightly sealed, chemically compatible vials.
• Stability checks: If stored >3–6 months, consider re-checking purity by LC–MS or HPLC prior to critical experiments.

Always consult the lot-specific CoA and SDS for any additional storage notes, stability data, and reconstitution cautions. This product is for research use only.

Structure and Identity

Brief overview: TD-0212 TFA is supplied as the trifluoroacetate (TFA) salt of the small-molecule entity TD-0212. Specific structural identifiers for the free base are not provided in the current product data.

• Product name: TD-0212 TFA (trifluoroacetate salt)
• CAS: 1073549-11-7
• PubChem CID: 145925648
• InChIKey: 134172 (as provided; format appears non-standard; refer to CoA/Spec Sheet 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 (general, literature-style context for TFA salts):

• TFA salts typically arise from protonation of a basic nitrogen (e.g., amine) on the parent small molecule with trifluoroacetic acid (CF3CO2H). The counterion is trifluoroacetate (CF3CO2−).
• If TD-0212 is a basic amine (typical for many screening compounds), the TFA salt improves handling, crystallinity, and often enhances aqueous/MeOH solubility versus the free base.
• 2D structural description (generic to an amine TFA salt): the cationic organic framework (TD-0212·H+) is associated ionically with CF3–C(=O)–O−. No stereochemical information is available in the current data set.

Important note: This section distinguishes item-specific facts from general knowledge. Because explicit structural descriptors (SMILES/InChI) and the molecular formula for TD-0212 are not included in the provided Product Data, users should consult the Certificate of Analysis (CoA) or Specification Sheet for definitive identity parameters prior to advanced analytical or regulatory use.

Synthetic Utility

While TD-0212 TFA is supplied as a finished small-molecule salt rather than a building block, there are still practical synthetic operations where it may be used or transformed:

• Free base generation:
  • Convert the TFA salt to the free base under mild basic conditions (e.g., aqueous NaHCO3/Na2CO3), extract into suitable organic solvent, dry, and concentrate. The free base can then participate in further synthetic steps if desired.
• Salt metathesis:
  • Exchange TFA for alternative counterions (e.g., HCl, HBr, mesylate, sulfate) to tune solubility, crystallinity, or processing behavior. Techniques include passage through basic ion-exchange resin followed by re-salting with the desired acid.
• Purification aid:
  • Temporary formation of a TFA salt can improve chromatographic behavior or facilitate crystallization of basic compounds. Reverse the salt as needed post-purification.
• Analytical characterization:
  • 19F NMR provides a convenient handle to quantify TFA relative to the cation. This can verify salt stoichiometry during process development.

Caveats:

• TFA can tenaciously persist after workup; multiple co-evaporations with toluene or acetonitrile may be required to remove residual acid in free-base preparations.
• Ensure chemical stability of TD-0212 under basic or acidic conditions prior to performing salt exchanges.

These are general practices applicable to amine-containing small molecules; consult CoA and internal data for TD-0212–specific constraints.

Target Specificity

No target, selectivity profile, or biochemical specificity information is provided for TD-0212 TFA in the Product Data. Accordingly:

• Target/epitope: Not specified for this item; refer to primary literature or internal screening data.
• Species reactivity or off-target landscape: Not specified for this item.

Guidance for researchers:

• Establish primary activity and selectivity empirically using orthogonal assays (biochemical, biophysical, and cell-based readouts).
• Include counterion controls where practical (e.g., test the free base or an alternative salt) to confirm that observed effects derive from the TD-0212 cation.
• Report concentrations as the cation equivalent when comparing across different salts to ensure consistency.

This section will remain blank of claims until validated target data are available.

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 1073549-11-7, the molecular formula is C30H35F4N3O6S, and the molecular weight is 641.67 g/mol. InChIKey HYFVVNVEHLLCLR-UQIIZPHYSA-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.