tert-Butyl 6-[(1E)-2-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]vinyl]-2,2-dimethyl-1,3-dioxane-4-acetate, a synthetic organic compound, displays a complex molecular framework recognized by researchers across pharmaceutical and specialty chemical industries. Its backbone consists of a tert-butyl substituted dioxane ring, connected to a decorated pyrimidine ring and boasts a fluorophenyl group. The structure gives this compound a blend of steric bulk and electronic properties that attract research teams exploring new drug scaffolds and advanced material applications. These functional groups do not just sit pretty; they impact reactivity, solubility, and compatibility heavily in lab and production settings.
The molecular formula, C26H34FN3O6S, carries practical weight when translating theoretical reactions to laboratory-scale synthesis, or further into pilot plant work. Chemical structure combines several robust motifs: a dioxane ring, known for its impact on molecular rigidity and hydrophobicity; a fluorophenyl group, bringing increased metabolic stability and lipophilicity; and a methyl(methylsulfonyl)amino substituent, which tweaks solubility and electron density while possibly influencing biological activity. Each atom matters, especially in the presence of fluorine, which changes intermolecular interactions in surprising ways. Lab workers pay close attention to these features as they judge the best solvents and storage methods.
Synthesized samples of this compound often come as off-white to pale yellow fine crystals or as a solid, sometimes in powder or flake form depending on crystallization conditions. Its density measures around 1.27 g/cm³, typical for a molecule of this mass and profile. The material typically resists melting at room temperature, maintaining its structure well above 100°C; thermal stability often reaches or exceeds 150°C. Laboratory handling shows low volatility and negligible vapor pressure, which helps with weighing and transfer, as dusting is minimized compared to lighter powdered materials. Solubility trends favor organic solvents such as dichloromethane, acetonitrile, or ethyl acetate, while water solubility remains limited. Its crystalline nature requires sharp, clean blades for sectioning and usually survives short-term exposure to ambient light without degradation.
Procurement documents often specify a minimum purity of 97% when ordering this specialty chemical. Color and appearance are measured visually, but HPLC or NMR data prove critical for confirming the absence of significant impurities. Moisture content, checked by Karl Fischer titration, stays below 0.5%, as hydrolysis can erode product value and usability. Reliable suppliers include data relating to melting point (specified near 148-152°C), spectral confirmatory tests (1H NMR, 13C NMR, MS), and residual solvents. Trace metal content sometimes gets flagged, particularly if the product feeds into pharmaceutical research, demanding ICP-MS to prove heavy metal levels stay below thresholds such as 10 ppm. Researchers often request shipping in sealed polyethylene containers or glass jars filled under inert gas to avoid oxidation or hydrolysis.
Tariffs and international transport for this compound settle under HS Code 2933 (heterocyclic compounds with nitrogen hetero-atom(s) only), a designation critical for customs in chemical logistics. The production route often draws from widely available starting materials: tert-butyl dioxanone, isopropylpyrimidine derivatives, fluorobenzene, and methyl(methylsulfonyl)amine. These raw materials impact price, depending on petrochemical cycles and regulatory controls on precursor substances. For large scale synthesis, production requires specialized glassware and strict environmental controls, particularly for reactions involving fluoroaromatics or sulfonamide intermediates, which require careful containment to avoid exposure or release. Maintaining tight control on source quality ensures batch-to-batch reproducibility, key for both academic and industrial teams depending on reliable analytical and biological results.
Working with tert-Butyl 6-[(1E)-2-[4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]vinyl]-2,2-dimethyl-1,3-dioxane-4-acetate means taking practical safety steps. Although not classified as acutely toxic according to current GHS guidelines, its sulfonyl and aromatic amine groups prompt teams to treat the compound as potentially harmful upon inhalation, ingestion, or prolonged skin contact. I have experienced the importance of gloves, eye protection, and lab coats when weighing or dissolving the material—residues can linger on surfaces and gloves pick up traces easily. Any dust or powder can trigger mild mucous membrane irritation or allergic responses in sensitive users, so fume hood work is standard. Waste must go into halogenated solvent-compatible containers, as the compound’s fluorinated and sulfonated features complicate incineration and water treatment. Safety data sheets recommend storage in a cool, dry, and well-ventilated area away from oxidizers or strong bases. Spills call for glove changes and wiping with inert absorbent material, sealed for later disposal by professional chemical waste handlers.
Research and production teams need ongoing support and updated documentation for materials like these, which carry both promise and risk. Material tracking using batch numbers and digital logs ensures any deviation in density, purity, or color flags attention before contamination occurs in costly syntheses. Training new staff on both the hazards and correct measuring technique pays off in both safety and project reliability. Closed transfers using spatulas, powder funnels, and anti-static trays reduce accidental releases. In efforts to make processes more sustainable, groups have begun exploring green solvent systems and improved waste segregation—keeping halogenated and sulfonated byproducts out of routine waste channels. Partnering with chemical safety professionals boosts confidence and safety culture, which translates into better results and peace of mind. Knowing the full scope of a complex intermediate’s properties means no one is left guessing when that next batch arrives, and no project stalls for lack of trust about what’s in the bottle or how to handle it. Each element of stewardship, from precise documentation to proper PPE and responsible waste flow, allows both innovation and care to proceed in partnership.
