Usaf K-1356 - ≥98% , CAS No.63704-49-4

CAS: 63704-49-4 Cat. No.: U1030048 Summenformel: C₁₇H₁₈N₂S Molekulargewicht: 282.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC1=CC(NC(=S)N1C2=CC=CC3=CC=CC=C32)(C)C
• IUPAC Name: 4,6,6-trimethyl-3-naphthalen-1-yl-1H-pyrimidine-2-thione
• InChIKey: RTYKZXSWOAWXDS-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2S/c1-12-11-17(2,3)18-16(20)19(12)15-10-6-8-13-7-4-5-9-14(13)15/h4-11H,1-3H3,(H,18,20)
• Molekulargewicht: 282.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Pyrimidinethiones 2-Thiopyrimidines Hydropyrimidines Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Pyrimidine - Thiourea - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 282.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 282.119 Da
• Monoisotopic Mass: 282.119 Da
• Topological Polar Surface Area: 47.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 427.000
• 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

No tested applications, methods, or dilutions are provided in the Product Data for this SKU.

Item-specific protocols: Not specified for this item; refer to CoA/Spec Sheet and SDS.

General, non-item-specific starting points for small-molecule handling in life science labs:

• Stock preparation: Dissolve in dry DMSO (or another validated solvent) to 10–50 mM; vortex and, if needed, sonicate briefly. Filter sterilize (0.22 µm PTFE) if required.
• Working solutions: Dilute stocks into assay buffer or media immediately before use; maintain final DMSO ≤0.1–1% v/v depending on assay tolerance.
• Controls: Include vehicle-only and, when relevant, orthogonal positive controls to identify assay interference.
• Stability checks: Incubate working solutions at room temperature and 37 °C; sample at 0, 1, 4, and 24 h for LC–MS assessment of integrity.
• Storage of aliquots: See Storage & Reconstitution; avoid repeated freeze–thaw when possible by single-use aliquoting.

Note: Replace these generic steps with item-specific protocols once the compound’s identity, solubility, and stability are confirmed via CoA and internal method development.

Biological Roles

The Product Data does not identify a biological target, pathway, or mechanism for Usaf K-1356. No assumptions should be made about its biochemical role without confirming structure and literature context (via the CAS 63704-49-4 and supplier CoA/SDS).

Item-specific biological function: Not specified for this item; refer to CoA/Spec Sheet.

General considerations for small-molecule use in biology (non-item-specific):

• Prepare concentrated DMSO stocks and perform serial dilutions into assay buffers or media, keeping final cosolvent levels within assay limits.
• Include appropriate negative/vehicle controls and, where relevant, positive controls (orthogonal chemotypes) to guard against assay interference.
• Screen for pan-assay interference (PAINS) or redox activity if structural alerts are discovered after identity confirmation; implement counter-screens.
• Assess stability in the intended matrix (buffer, serum, media) at 25–37 °C over relevant timeframes; monitor by LC–MS.
• Consider potential fluorescence or color that may confound optical readouts; collect excitation/emission scans if the compound appears colored or aromatic post-structure confirmation.

Research-use statement: For research use only. Not for human or veterinary diagnostic or therapeutic use.

Buffer Applications

Buffering behavior and compatibility are unknown for this SKU because acid/base functionality and pKa are not specified.

Item-specific buffer role: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for using small molecules with buffers (non-item-specific):

• Stock solutions: If water-insoluble, prepare in dry DMSO or ACN, then titrate into buffer with vigorous mixing; maintain final organic content at ≤0.1–1% v/v depending on the assay’s tolerance.
• pH stability: Before routine use, incubate aliquots in acetate (pH 4–5), phosphate (pH 6–8), and borate/Tris (pH 8–9) buffers at room temp and 37 °C; analyze by LC–MS for degradation.
• Adsorption: Hydrophobic compounds may adsorb to plastics; evaluate low-bind tubes or glass vials if recovery is poor.
• Filtration/sterilization: If sterile stocks are needed, use 0.22 µm PTFE filters for organic solutions or PES/RC for aqueous mixtures; confirm no loss by adsorption.

If the compound is later found to be amphoteric or ionic, select buffers that avoid strong ion pairing or complexation with likely metal centers (e.g., avoid phosphate in metal-catalyzed systems).

Green Alternatives

With structure and use-case unspecified, green chemistry considerations should focus on solvent choice, energy input, and waste minimization. The table below provides general, non-item-specific guidance for greener substitutions and process choices.

• Prefer bio-based or safer solvents where feasible: 2-MeTHF or CPME instead of THF/Et2O; EtOAc or IPA instead of chlorinated solvents; ACN/H2O or MeOH/H2O for LC where compatible.
• Minimize DMSO/DMF unless necessary; consider propylene carbonate or Cyrene (dihydrolevoglucosenone) for some polar-aprotic roles, validating stability and assay compatibility first.
• Use aqueous buffers and micellar media (e.g., surfactant-enabled catalysis) when compatible with the compound’s stability.
• Lower temperature and shorter reaction times reduce energy use; flow chemistry can enhance mass/heat transfer and safety for hazardous steps.

Comparison snapshot (general):

• THF → 2-MeTHF: similar polarity; 2-MeTHF is more hydrophobic, often allows easier phase separation; check solubility and reaction rates.
• DCM → EtOAc or toluene: improved environmental profile; may affect selectivity and workup.
• DMF/NMP → Acetonitrile/propylene carbonate/Cyrene: assess solubility and base-catalyzed side reactions; adjust temperature accordingly.

Note: Validate any substitution experimentally for this specific compound (solubility, stability, kinetics, and biological assay tolerance if applicable) before scale-up.

Pharmaceutical Uses

There is no pharmacopeial or excipient status provided for this product, and no formulation role is specified.

Item-specific pharmaceutical/excipient information: Not specified for this item; refer to CoA/Spec Sheet and SDS.

General, non-item-specific guidance if exploring formulation research use:

• Solubility enhancement: Consider cosolvents (PEG 400, ethanol), cyclodextrin inclusion complexes, or lipid-based systems for poorly soluble small molecules; validate stability.
• Solid-state screening: If crystalline, perform polymorph/solvate screens to understand hygroscopicity and stability; use PXRD/DSC/TGA.
• Impurity control: Establish a stability-indicating HPLC method; track degradation products under ICH-like stress (light, heat, humidity, oxidative, pH stress) for research documentation.
• Regulatory note: This product is supplied for research use only and is not intended for human use, API manufacture, or clinical applications.

If a downstream regulated pathway is contemplated, obtain unambiguous identity, impurity profile, residual solvent levels, and elemental impurities from the CoA and perform independent verification.

Physical Properties

Item-specific physicochemical specifications (BP, MP, density, solubility, logP, pKa, refractive index) are not included in the Product Data for this SKU.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point: Not specified for this item; refer to CoA/Spec Sheet. (literature value not provided here)
• Boiling point: Not specified for this item; refer to CoA/Spec Sheet. (literature value not provided here)
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet. Perform a small-scale solubility screen (e.g., water, PBS, MeOH, EtOH, ACN, DMSO, DMF, acetone, EtOAc, hexanes) as needed.
• pKa/logP: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for unknown small-molecule properties (non-item-specific):

• Begin with analytical-scale characterization upon receipt: LC–MS for mass confirmation, 1H/13C NMR in multiple deuterated solvents to assess solubility and purity, and FT-IR for functional group clues.
• Run a tiered solubility assessment at room temperature (and, if appropriate, at 37 °C) using 1–10 mg/mL targets; record qualitative outcomes (clear, hazy, precipitated) after 10–30 minutes mixing.
• If hygroscopicity or volatility is suspected but unspecified, weigh under inert atmosphere and/or in a draft-free balance enclosure; monitor mass drift over 10–15 minutes to infer volatility or moisture uptake.

Quality and Grades

Item-specific quality information (grade/purity, stabilizers, and analytical limits) is not listed in the Product Data and should be confirmed on the current CoA/Spec Sheet.

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizer/antioxidant/inhibitor: Not specified for this item; refer to CoA/Spec Sheet.
• Residual solvent, metal, water, or peroxide limits: Not specified for this item; refer to CoA/Spec Sheet.

Guidance on grade terminology (general, non-item-specific):

• Research grade: Suitable for most discovery and development workflows; may have broader impurity profiles compared with analytical or HPLC grades.
• Analytical/HPLC grade: Tight control of UV-absorbing impurities and low baseline noise; preferred for trace analysis and quantitation.
• Biochemical grade: Typically emphasizes biological activity compatibility (e.g., RNase/DNase–free, endotoxin–managed) depending on product class.

Verification steps upon receipt:

• Inspect packaging lot number and match to CoA.
• Perform a quick purity check by LC–MS or HPLC-UV using orthogonal gradients where possible; compare to the CoA chromatogram if supplied.
• If the product is known to be inhibitor-like or colored/fluorogenic (check SDS/CoA), verify absence of light-induced decomposition by storing an aliquot protected from light and reassessing after 24–72 h.

Note: Where grade is unspecified, assume research-use only and apply internal QC (spectroscopic ID, chromatographic purity, water content by KF if compatible) before critical experiments.

Reaction and Applications

Manufacturer application notes were not supplied for this SKU, and the chemical class is not specified in the Product Data. The following guidance is general and should be adapted after confirming identity via CoA/SDS and literature (using CAS 63704-49-4):

Potential research contexts (general, not item-specific claims):

• Small-molecule probe or screening compound in life science workflows (biochemical or cell-based assays) prepared as DMSO stocks and diluted into buffer or media.
• Synthetic intermediate or specialty reagent for target derivatization; usage depends on functional groups identified in the structure (e.g., halide, amine, acid, ester, azide).

Practical tips (generic):

• If nucleophilic or electrophilic reactivity is suspected, maintain anhydrous conditions and inert atmosphere (N2/Ar) during manipulations.
• Conduct preliminary stability tests: incubate in assay buffer (pH 7.4), acidic (pH 4–5), and basic (pH 9–10) conditions at 25–37 °C; monitor by LC–MS to map degradation pathways.
• For potential photoactive compounds, avoid ambient light; wrap vials in foil and use amber glassware.

Analytics:

• Establish a primary LC–MS method (e.g., C18, 5–95% ACN/H2O, 0.1% FA, 10–15 min) and a secondary orthogonal method (HILIC or phenyl-hexyl) to confirm purity and detect isomers.

Important: Do not commit to a reaction class or biological mechanism until the structure is verified from the CoA/Spec Sheet or peer-reviewed literature indexed by the supplied CAS.

Reaction Conditions

Item-specific reaction conditions are not available in the Product Data. The following is general, non-item-specific guidance to map viable conditions after the structure and functional groups of Usaf K-1356 are confirmed.

General condition-mapping workflow:

• Solvent: Screen a polarity range (e.g., toluene, THF/2-MeTHF, EtOAc, MeCN, DMSO) prioritizing greener choices when possible.
• Base/acid: Explore mild inorganic bases (K2CO3, Cs2CO3) and organic bases (DIPEA) alongside Brønsted acids (AcOH, TsOH) depending on functionality.
• Temperature/time: Begin at ambient; escalate in 10–20 °C increments to 50–80 °C as needed, monitoring by TLC/LC–MS. Consider microwave acceleration for rapid scouting.
• Catalysts: If cross-coupling is indicated, start with Pd(PPh3)4 or Pd-PEPPSI-type complexes for aryl halides; for nucleophilic substitutions, test phase-transfer catalysis when appropriate.
• Atmosphere: Use inert gas for moisture/oxygen-sensitive reactions; oxygen may be beneficial for certain oxidations if compatible.

Expected outcomes:

• Without structural data, yields/selectivities cannot be predicted. Emphasize small-scale (10–100 mg) trials and clear analytical endpoints.

Documentation:

• Record exact stoichiometries, concentrations, and sampling times; capture LC–MS chromatograms showing conversion, side products, and mass balance for future optimization.

Safety and Handling

Hazard classification is not provided in the Product Data. Treat as a laboratory chemical of unknown hazard profile. Always consult the product’s SDS for authoritative information.

Item-specific hazard data:

• GHS Classification, Signal Word, H-Statements, Pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (non-item-specific):

• Engineering controls: Work in a certified chemical fume hood for weighing, transfers, and solution prep, especially prior to confirming volatility or inhalation risk.
• PPE: Lab coat, safety glasses or face shield, and appropriate chemically resistant gloves (e.g., nitrile). For potential skin-sensitizers or unknown toxicity, double-glove and minimize skin contact.
• Incompatibilities: Unknown. Segregate from strong oxidizers/reductants, strong acids/bases, and reactive metals until compatibility is known. Avoid contact with peroxides and strong nucleophiles/electrophiles pending structural confirmation.
• Spill/Exposure (general): For small spills, absorb with inert material (vermiculite), avoid dust or aerosol formation, and collect as hazardous waste. In case of skin contact, wash with copious water and soap; for eye exposure, rinse with water for 15 minutes; seek medical attention as per SDS guidance.
• Thermal/photostability: Unknown. Protect from excessive heat and direct light until data are available.

Waste disposal:

• Dispose in accordance with institutional hazardous waste protocols. Do not release to drains. Label waste with CAS and SKU and note “hazard profile not fully characterized.”

Solvent Selection

The Product Data does not include solubility or polarity information for Usaf K-1356. Until structural details are confirmed via CoA/SDS, select solvents empirically while prioritizing safety and downstream compatibility.

General solvent-screening workflow (non-item-specific):

• Start with polar aprotic organics (DMSO, DMF, ACN) at 1–10 mg/mL; these often solubilize a wide range of small molecules and are miscible with aqueous buffers in small percentages.
• Evaluate protic solvents (MeOH, EtOH, i-PrOH) for cases where hydrogen bonding aids dissolution or for crystallization trials.
• If hydrophobic character is suspected, test EtOAc, THF/2-MeTHF, dichloromethane, toluene; escalate to alkanes if necessary.
• For biological assays, prefer DMSO stocks (e.g., 10–50 mM), then dilute into aqueous media keeping final DMSO ≤0.1–1% v/v as assay-tolerated.

Selection considerations:

• Analytical compatibility: Choose LC–MS friendly vehicles (ACN/H2O/0.1% FA) for quantitation; avoid non-volatile buffers in MS workflows.
• Stability: If hydrolysis or oxidation is plausible (pending structure), minimize water content, exclude air (nitrogen blanket), and avoid high-pH media.
• Workup: Choose solvents that simplify downstream removal (e.g., ACN for lyophilization, EtOAc for liquid–liquid extraction).

Documentation:

• Record clear vs hazy solubility outcomes, precipitation upon dilution, and any color change; these observations often hint at acid/base or redox sensitivity before a full characterization is available.

Storage and Reconstitution

Item-specific storage from Product Data:

• Storage Conditions: Room temperature.
• Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General storage guidance (non-item-specific):

• Keep container tightly closed in a dry, well-ventilated place; store in original packaging or compatible inert vials (amber glass recommended if light sensitivity is suspected).
• Protect from excessive heat and direct sunlight until stability is established. Segregate from incompatible materials (oxidizers, strong acids/bases) pending structural confirmation.

Reconstitution and aliquoting (non-item-specific):

• For water-insoluble materials, prepare concentrated stocks in anhydrous DMSO or ACN. For water-soluble materials, use deionized water or buffer adjusted to the compound’s stability window once known.
• Filter through 0.22 µm (PTFE for organic, PES/RC for aqueous) if sterile solutions are needed.
• Prepare single-use aliquots to avoid repeated freeze–thaw; store aliquots at temperatures demonstrated to be stable for the compound. In the absence of data, retain at room temperature only as specified and generate short-term stability data before refrigeration or freezing.

Retest/expiry:

• Not specified for this item; refer to CoA/Spec Sheet. Establish internal retest dates based on periodic analytical checks (e.g., LC–MS purity, NMR) and any observed color/appearance changes.

Research use note: For research use only.

Structure and Identity

Brief overview: This product is listed as “Usaf K-1356” with limited structural metadata in the provided Product Data. Item-specific identifiers are included below when available; all other identity fields should be confirmed against the current CoA/Spec Sheet.

• CAS: 63704-49-4 (item-specific, provided)
• PubChem CID: 704287 (item-specific, provided)
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet. (note: a non-standard placeholder “325927” was provided; definitive InChIKey not specified)
• 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 guidance):

• Functional groups, ring systems, heteroatoms, and stereochemistry are not defined in the Product Data. Consult the SDS/CoA for the authoritative structural representation.

2D structure description (general note):

• Without a verified SMILES/InChIKey, a reliable 2D depiction cannot be described here. Users should retrieve the canonical structure from a trusted database (e.g., CoA/Spec Sheet or primary literature indexed by the CAS 63704-49-4) before planning reactivity, solubility, or analytical methods.

Best practice:

• Cross-verify CAS and CID across at least two sources (supplier CoA and a curated database) to ensure correct stereochemical assignment and to avoid mix-ups among structurally similar “K-series” catalog entries.

Synthetic Utility

Synthetic roles for Usaf K-1356 cannot be defined without confirmed structural information. The following are general, non-item-specific considerations for integrating an unknown small molecule into synthetic workflows once its functional groups are identified from CoA/SDS or literature tied to CAS 63704-49-4.

General strategies:

• If halogenated: Cross-coupling (Suzuki, Buchwald–Hartwig, Negishi, Sonogashira) subject to leaving-group and electronics; evaluate oxidative addition ease.
• If carbonyl-bearing: Perform reductive aminations, condensations (e.g., Knoevenagel), or acylations; monitor for enolization or self-condensation.
• If amine/acid/thiol functional: Salt formation for isolation, coupling via carbodiimides or modern uronium reagents; assess racemization if chiral centers exist.
• If azide/alkyne: Click chemistry (CuAAC or SPAAC) for bioconjugation.

Analytical enablement:

• Confirm reactive-site purity (e.g., mono- vs di-halogenated) by NMR and HRMS to avoid ambiguous outcomes.
• Establish orthogonal protecting group strategies if multifunctional.

Notes:

• Do not assume air/moisture stability; dry solvents and inert atmosphere are prudent until stability is determined.
• If the compound is itself a specialized reagent (e.g., electrophile, oxidant), bench tests with simple substrates can quickly map effective conditions and safety limits.

Target Specificity

This section typically applies to biological macromolecules (e.g., antibodies) with defined targets. Usaf K-1356 is listed as a small-molecule life science reagent with no target annotations in the Product Data.

• Target, epitope, species reactivity, clone/isotype: Not applicable to this product type and not specified for this item.

Guidance:

• If the compound is later confirmed to be a biochemical probe or inhibitor, determine specificity through orthogonal assays, counter-screens, and—if feasible—biophysical binding methods (SPR, ITC, DSF) after confirming structural identity and purity.