7-51A , CAS No.A1422578

CAS: A1422578 Cat. No.: A1422578 Formula: C₂₂H₂₅FN₅O₅P Molecular Weight: 489.44

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

Molecular Weight

489.44

Application Protocols

Item-specific validated applications

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

General protocols for small-molecule screening solutions (not item-specific)

• DMSO stock preparation:
  • Warm the vial to ambient in a desiccator to avoid moisture condensation.
  • Weigh the solid quickly (if provided as solid). Add anhydrous DMSO to prepare a 10–50 mM stock. Vortex and, if needed, sonicate briefly. Record exact concentration gravimetrically or by qNMR.
• Working solution for biochemical assays:
  • Dilute the DMSO stock into assay buffer while mixing to reach final test concentrations (e.g., 0.1 nM–100 µM depending on assay) with ≤1–2% DMSO.
  • Include 0.01–0.05% non-ionic surfactant to reduce aggregation artifacts when appropriate.
• Cell-based assays:
  • Filter sterilize DMSO stocks through 0.2 µm PTFE if sterility is required. Limit final DMSO to ≤0.1–0.5% for sensitive cell types unless tolerance is established.
• Stability check:
  • Reassess activity after 24–72 h storage at assay temperature to rule out time-dependent degradation. Confirm concentration by LC–UV or LC–MS.
• Documentation:
  • Record batch/lot, thaw date, number of freeze–thaw cycles, and dilution history to ensure reproducibility.

Biological Roles

Item-specific biological information

• Target/Pathway: Not specified for this item; refer to CoA/Spec Sheet or screening notes.
• Mechanism of action: Not specified for this item; refer to CoA/Spec Sheet.

General context for library compounds (not item-specific)

• Discovery role: Compounds labeled like 7-51A commonly serve as putative modulators in biochemical or cellular assays. Any observed activity should be considered provisional until confirmed with orthogonal assays and fresh, fully characterized material.
• Off-target and assay interference: Small molecules can generate false positives via aggregation, redox cycling, fluorescence quenching, metal chelation, or covalent reactivity. Employ counterscreens (e.g., detergent sensitivity, redox scavengers, multiple readouts) to distinguish genuine target engagement from assay artifacts.
• ADME/PK considerations: For follow-up studies, determine basic physicochemical properties (solubility, logD, pKa) and in vitro liabilities (microsomal stability, plasma protein binding, permeability) before advancing to any in vivo research. Such data are not provided for this item and must be generated experimentally if needed.
• Ethical and regulatory note: This product is for research use only. It is not intended for diagnostic or therapeutic applications. No clinical or medical claims are made or implied.

Buffer Applications

Relevance to this product

• 7-51A is not a buffer reagent. No intrinsic buffering system or pKa data are provided for this item.

Practical considerations for assay buffers (general; not item-specific)

• Preparing test solutions: Dissolve 7-51A in DMSO (typ. 10–50 mM), then dilute into assay buffer under vigorous mixing to avoid precipitation. Maintain final DMSO ≤1–2% v/v for cells and ≤5% for many enzymes unless validated otherwise.
• Buffer selection: Choose buffers that do not react with the compound’s functional groups (once known). Avoid primary amine buffers (Tris) for aldehydes/activated esters; avoid phosphate for metal-catalyzed reactions or if precipitation with multivalent cations is observed.
• pH range: Use biological buffers (HEPES, MOPS, PBS) within pH 6.8–7.6 for most enzyme/cell assays, unless the target requires otherwise. Confirm compound stability versus pH by LC–MS time courses.
• Surfactants: To mitigate aggregation, incorporate 0.01–0.05% non-ionic surfactant (Tween-20/80, Pluronic F-68) after verifying assay compatibility.
• Filtration: If particulate forms upon dilution, 0.2 µm PVDF or PES filtration can clarify solutions, noting potential adsorption losses with hydrophobic compounds.

Green Alternatives

Because the specific structure and solvent behavior of 7-51A are not disclosed, green chemistry considerations focus on handling and formulation rather than inherent hazard.

General greener-practice guidance (not item-specific)

• Stock solvents: Favor ethanol or 2-propanol for soluble chemotypes when biologically acceptable, reserving DMSO/DMF/NMP for cases requiring stronger solvation.
• Analytical workflows: Use acetonitrile–water gradients rather than chlorinated solvents where LC compatibility permits. For normal-phase work, consider cyclopentyl methyl ether (CPME) or EtOAc in place of dichloromethane (DCM) when feasible.
• Minimizing waste: Prepare miniaturized stocks (e.g., 10–50 µL aliquots) suitable for a single experiment to reduce freeze–thaw cycles and disposal of expired materials.
• Energy and storage: Store at −20 °C as specified; avoid unnecessary ultra-low temperatures. Shipments already use ice packs; consolidate orders to reduce cold-chain impacts.
• Hazard substitution: If later work requires reaction development on 7-51A derivatives, consider greener solvents (2-MeTHF, EtOAc, dimethyl carbonate) and catalytic rather than stoichiometric reagents when compatible with the functional groups (once known).

Illustrative solvent comparison (general; not item-specific)

• DMSO: high solvency, difficult to remove, low volatility; good for HTS stocks but less green.
• Ethanol: renewable, low toxicity, easy removal; limited solvency for very hydrophobic scaffolds.
• 2-MeTHF/CPME: greener ethers for synthesis; not typical for biological stocks but useful in workups and reactions.

Pharmaceutical Uses

Item-specific status

• Pharmacopeial status: Not specified for this item; refer to CoA/Spec Sheet.
• Excipient or formulation role: Not specified for this item; refer to CoA/Spec Sheet.

General, non-clinical context (not item-specific)

• Research-only: 7-51A is supplied for research use only and is not intended for human or veterinary use, drug substance manufacture, or diagnostic applications.
• Pre-formulation screening: If a compound like 7-51A emerges as a screening hit, early developability assessments (solubility in biorelevant media, chemical stability, salt screening) support further research. Any such work remains strictly non-clinical without appropriate regulatory pathways.
• Impurities and residual solvents: Library compounds may contain residual solvents or counterions depending on synthesis/isolations. If formulation-like studies are contemplated, perform full impurity profiling (ICH Q3A/B principles) though this product is not represented to meet ICH/commercial GMP standards.

Physical Properties

Item-specific 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 specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility (water/organic): Not specified for this item; refer to CoA/Spec Sheet.
• LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/practice; not item-specific)

• Library members are often provided as dry powders or DMSO solutions. If solid, begin solubilization screens with dry, anhydrous DMSO (5–50 mM), then dilute into assay buffer maintaining final DMSO ≤1–2% v/v to minimize biological interference.
• If poorly soluble in DMSO, co-solvents such as DMF or ethanol (analytical grade) can be explored; avoid volatile acids/bases unless stability data are available.
• Assess stability by LC–MS at time zero and after 24–72 h at room temperature and at 37 °C in assay-relevant media. Monitor for hydrolysis, oxidation, or aggregation/precipitation.
• Hygroscopicity and polymorphism may affect apparent solubility and handling. Desiccate during weighing and record any off-white coloration or odor as indicators of potential impurities or degradation.
• For UV-based assays, determine an empirical λmax and extinction coefficient in the assay matrix to set appropriate readouts and avoid inner-filter effects.

Quality & Grades

Item-specific information

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Storage conditions (per Product Data): Store at −20 °C.
• Shipping: Ice chest + ice pads.

Interpretation and guidance

• Library/Screening grade (general): Members of small-molecule libraries are typically provided at high chemical purity suitable for discovery screening (often ≥95% by HPLC/LC–MS), but exact thresholds and analytics are batch-specific. Confirm via CoA.
• Analytical control: Expect LC–MS purity, MS (m/z), and possibly 1H NMR. Chiral or positional isomer content, water/volatile content (KF/LOD), and residual solvents are sometimes reported; verify on the CoA. If any such values are absent for this item, they are Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers: Not specified for this item; refer to CoA/Spec Sheet. If a stabilizer is used (e.g., ascorbate for oxidation-prone compounds), consider its effects on assays and remove during sample prep if necessary.
• Fit-for-purpose: For biochemical or cell-based screening, low non-specific UV absorbance and low fluorescence background are advantageous; if critical to your method, request an HPLC-UV/FLD trace.
• Incoming QC suggestions: Independently verify identity/purity for hit-validation campaigns (orthogonal HPLC methods, HRMS, NMR). For plate-based delivery, confirm concentration by qNMR or UV with calibrated extinction coefficient.

Reaction & Applications

Item-specific applications

• Manufacturer Applications (verbatim): Not specified in the provided Product Data.

General uses for small-molecule library members (not item-specific)

• Primary application: Discovery screening in biochemical, biophysical, or cell-based assays to identify hits for target pathways of interest. Compounds like 7-51A are typically evaluated for binding, inhibition/activation, or phenotypic effects.
• Secondary application: Method development and calibration for HTS/FRS platforms—assessing plate effects, DMSO tolerance, and signal windows.
• Orthogonal confirmation: Once activity is observed, procure fresh material and confirm identity/purity (LC–MS, NMR), then conduct dose–response in multiple assay formats to rule out assay interference (fluorescence quenchers, redox cyclers, aggregators).
• Practical tips:
  • Prepare concentrated DMSO stocks (10–50 mM), filter through 0.2 µm PTFE if solution-based delivery is needed.
  • Use detergent (0.01–0.05% non-ionic) to mitigate colloidal aggregation artifacts; confirm with detergent-sensitive counterscreens.
  • Include PAINS/REOS and aggregator filters in informatics triage, recognizing that true activity can still arise from flagged chemotypes.
  • Control for redox and metal chelation by adding catalase or varying metal ion content where mechanistically relevant.
• Synthesis-related applications: Without a disclosed structure, synthetic transformations cannot be specified. If structural details become available, retrosynthetic analysis can identify diversification vectors for SAR.

Reaction Conditions

Item-specific reaction parameters

• Typical solvents, temperatures, catalysts, and yields: Not specified for this item; refer to CoA/Spec Sheet and primary literature once the structure is known.

General guidance for small-molecule derivatization (not item-specific)

• If 7-51A is to be modified for SAR:
  • Cross-couplings: For aryl halides, use Pd-catalyzed Suzuki–Miyaura (aqueous-compatible conditions with XPhos/SPhos ligands) at 25–80 °C.
  • C–N bond formation: Buchwald–Hartwig amination with dialkylbiaryl phosphines, or Ullmann-type couplings for cost-sensitive routes.
  • Amide couplings: HATU/EDC/Oxyma in DMF/MeCN at 0–25 °C; minimize epimerization with HOAt/Oxyma and low temperatures.
  • Reductions/oxidations: Select chemoselective reagents (e.g., NaBH4 for aldehydes/ketones in protic media; Dess–Martin for alcohol oxidation) mindful of incompatible motifs.
• Reaction monitoring: LC–MS provides rapid, sensitive tracking; quench aliquots into MeCN/H2O with 0.1% formic acid or NH4OH depending on analyte ionization.
• Workup: Favor greener extractions (EtOAc over DCM) and aqueous phase adjustments tailored to functional groups (acid–base extractions when pKa data become available).
• Expected yields: Highly substrate dependent; consult literature once the exact scaffold is disclosed.

Safety & Handling

Item-specific hazard 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 item-specific; follow SDS/CoA)

• Personal protective equipment: Wear lab coat, safety glasses or face shield, and appropriate chemically resistant gloves (e.g., nitrile). Work in a fume hood to avoid inhalation of dusts or vapors.
• Handling: Avoid inhalation, ingestion, and skin contact. Prevent formation of dust/aerosols. Use calibrated microbalances for small quantities; anti-static tools can improve dosing precision.
• Incompatibilities: Unknown for this item; as a precaution, segregate from strong oxidizers, strong acids/bases, and reducing agents until compatibility is known.
• First aid (overview): In case of skin or eye contact, rinse with water for at least 15 minutes and seek medical advice. If inhaled, move to fresh air. If swallowed, rinse mouth and seek medical attention. Always consult the SDS for authoritative instructions.
• Waste: Collect in a halogenated or non-halogenated organic waste stream according to solvent/solute identity determined during work-up; label as “unknown organic” if identity is proprietary and dispose per institutional guidelines.
• Special risks: If supplied in DMSO, recognize enhanced dermal absorption potential; minimize skin contact. If an unknown small molecule, treat as potentially acutely toxic and environmentally hazardous until data are available.

Solvent Selection

Item-specific solvent data

• Solubility/miscibility: Not specified for this item; refer to CoA/Spec Sheet.

General selection strategy for library compounds (not item-specific)

• Primary stock solvent: DMSO (anhydrous, ≥99.9%) is the default for small-molecule libraries due to broad solubilizing power and compatibility with biological assays. Start at 10–50 mM stocks.
• Secondary solvents: If DMSO is insufficient, test DMF, NMP, ethanol, or mixtures (e.g., DMSO:EtOH 1:1). For hydrophobic compounds, co-solvent with a non-ionic surfactant (0.01–0.05% Tween-80 or Pluronic F-68) may aid aqueous dilution; validate biological inertness.
• Aqueous dilutions: Add organic stock to vigorously mixed buffer to avoid local supersaturation. Maintain final DMSO ≤1–2% for cells and ≤5% for many enzyme assays unless otherwise validated.
• Volatile or reactive motifs: If the structure (once known) suggests acid/base lability, avoid high-pH carbonate or strong acids. For aldehydes/activated esters, exclude nucleophilic buffers (Tris, primary amines) during assay.
• Comparison guidance (general):
  • DMSO: broad solubility, high boiling point, biologically tolerated at low %. Viscous; hygroscopic.
  • DMF/NMP: powerful polar aprotic options; evaluate cytotoxicity in cell assays.
  • Ethanol/IPA: greener, volatile; limited for highly lipophilic chemotypes.
  • Acetonitrile: good for analytical preparation; less suitable as primary biological co-solvent.

Storage & Reconstitution

Item-specific instructions

• Storage conditions: Store at −20 °C (per Product Data).
• Shipped in: Ice chest with ice pads (per Product Data) to maintain a cold chain.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General best practices (not item-specific)

• Upon receipt: Allow the sealed container to equilibrate to room temperature in a desiccator before opening to prevent moisture condensation. Inspect for any signs of thawing if provided as a solution.
• Aliquoting: If solid, subdivide into single-use portions under dry air or nitrogen. If in DMSO, aliquot into low-bind, amber vials or plates to minimize adsorption and photodegradation.
• Reconstitution: If supplied as a solid, reconstitute in anhydrous DMSO to 10–50 mM. Sonication and gentle heating (≤40 °C) may aid dissolution; avoid prolonged heating. Filter through 0.2 µm PTFE if particulate persists.
• Stability: Without item-specific data, assume limited stability at room temperature and in aqueous media. Minimize light and oxygen exposure; use amber vials and inert headspace if oxidation is a concern.
• Freeze–thaw management: Avoid repeated freeze–thaw cycles by using small aliquots. Document number of thaws. For DMSO stocks, store tightly capped at −20 °C; allow to thaw fully before opening to reduce moisture uptake.
• Expiry: Follow CoA for retest/expiry date. If absent, perform periodic QC (LC–MS/HPLC) before critical experiments.

Structure & Identity

Item-specific facts (from Product Data)

• SKU: A1422578
• Product Name: 7-51A
• CAS No.: A1422578 (catalog identifier; not a registered CAS format)
• Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• Category: Small molecules and compound libraries (小分子和化合物库)

Interpretive notes (general chemistry context)

• Identity: 7-51A appears to be a designated member of a screening/compound library. For such items, definitive identity and analytical confirmation (1H/13C NMR, LC–MS, HRMS, HPLC purity, and, if applicable, chiral purity) are typically provided on the accompanying Certificate of Analysis (CoA).
• Structural features: Not available for this catalog code. Without a structure (SMILES/InChI), functional groups, ring systems, and stereochemistry cannot be described.
• 2D structure description: Not available; please consult the Spec Sheet or CoA for a structure diagram and IUPAC name, if applicable.

Best practices

• Request and retain the CoA for structural identifiers and batch-specific analytical data prior to use in screening or synthesis.
• If working blind (no public structure), treat as an unknown organic small molecule; confirm solubility and stability in intended media before committing to assays.

Synthetic Utility

Item-specific synthetic functionality

• Functional groups, reactivity handles, and protecting-group strategies: Not specified for this item; refer to CoA/Spec Sheet.

General considerations (not item-specific)

• If structural information becomes available, evaluate:
  • Diversification vectors for SAR (ring substitutions, side-chain modifications, bioisosteres).
  • Latent functionality that can be unmasked or elaborated (e.g., halides for cross-coupling, nitriles/amides for reductions or cyclizations, heteroatoms for C–H activation directing).
  • Stereochemical features requiring enantioselective synthesis or chiral resolution methods.
• Parallel synthesis: For library expansion around 7-51A, adopt modular couplings (Suzuki–Miyaura, Buchwald–Hartwig, amide couplings) to rapidly generate analogs.
• Purification/analytics: Employ orthogonal chromatography (reversed-phase and normal-phase), supercritical fluid chromatography (SFC) for chiral/semi-preparative purification, and confirm identity by HRMS and 1D/2D NMR.
• Stability-aware chemistry: If the chemotype is oxidation- or hydrolysis-prone (once known), conduct sensitive steps under inert atmosphere, low temperature, and exclude moisture as needed.

Target Specificity

Item-specific data

• Biological target(s), epitope, species reactivity, or binding specificity: Not specified for this item; refer to CoA/Spec Sheet.

Notes

• As a compound library member, 7-51A has no disclosed or guaranteed target specificity. Any association with a target must be experimentally determined in your assays and confirmed by orthogonal methods.