Transition metal catalysis stands as a cornerstone in modern organic synthesis, enabling the construction of complex molecular architectures with high precision and efficiency. In drug discovery, the ability to rapidly form Carbon-Carbon (C-C) and Carbon-Heteroatom (C-X) bonds is essential for expanding chemical space and accelerating Structure-Activity Relationship (SAR) studies. BOC Sciences offers a comprehensive transition metal–catalyzed reaction service platform, leveraging Palladium (Pd), Nickel (Ni), Copper (Cu), and other metal systems to facilitate challenging transformations. From high-throughput catalyst screening (HTE) to gram-scale optimization, we assist medicinal chemists in overcoming synthetic bottlenecks, enabling the efficient synthesis of diverse scaffolds, heterocycles, and late-stage functionalized intermediates.
We utilize high-throughput experimentation to identify the optimal catalytic systems for your specific transformation:
Transitioning from medicinal chemistry to scalable processes with a focus on efficiency and safety:
Comprehensive analytical support to validate catalyst structure, purity, and performance:
BOC Sciences delivers expert solutions in Pd, Ni, and Cu catalysis to accelerate your medicinal chemistry programs.
The gold standard for C-C bond formation. We possess extensive expertise in Suzuki-Miyaura, Stille, Negishi, and Sonogashira couplings, optimizing conditions to tolerate diverse functional groups found in pharmaceutical intermediates.
Specializing in Buchwald-Hartwig amination and Ullmann-type couplings. We expertly handle the coupling of heteroaryl halides with amines, amides, and ethers, critical for constructing nitrogen-rich bioactive heterocycles.
Harnessing the unique reactivity of Nickel for activation of stronger bonds (e.g., C-O, C-CN) and sp3-sp2 cross-couplings. We also integrate metallaphotoredox catalysis to access novel chemical space under mild conditions.
Direct functionalization of inert C-H bonds using Pd, Ir, or Rh catalysts. This atom-economical approach shortens synthetic routes by eliminating the need for pre-functionalized starting materials in scaffold synthesis.
Utilizing Ruthenium (Ru) and Molybdenum (Mo) alkylidenes for Ring-Closing Metathesis (RCM) and Cross-Metathesis (CM). Ideal for macrocyclization strategies in peptide mimetics and complex natural product synthesis.
Robust Copper-Catalyzed Azide-Alkyne Cycloaddition (CuAAC) for bio-orthogonal conjugation and fragment linking. We ensure complete conversion and minimal metal residue in the final conjugates.
BOC Sciences maintains an extensive inventory of transition metal catalysts, classified by active metal center and catalytic architecture to meet diverse synthetic and processing requirements.
High-activity systems for critical bond formations and selectivity.
Sustainable, cost-effective alternatives with unique radical reactivity.
Tailored physical forms for optimized kinetics and separation.
Submit your reaction requirements or target structures. Our process chemists will design a screening panel to unlock the optimal synthetic pathway.
We evaluate the target structure and propose transition metal-catalyzed strategies. Catalyst and ligand selection is based on mechanistic insights and precedent literature.
Microscale parallel reactions are conducted to screen metals, ligands, bases, and solvents. HPLC/UPLC-MS analysis identifies the highest yielding conditions.
Conditions are refined for scalability. We perform the reaction on the required scale (mg to g) and utilize specialized purification techniques (e.g., metal scavenging).
We solve synthetic dead-ends where standard conditions fail. By employing advanced precatalysts (e.g., Pd-PEPPSI, Buchwald generations) and Ni-catalysis, we achieve coupling in deactivated or sterically congested systems essential for novel IP generation.
Our parallel synthesis capabilities allow for the rapid "decoration" of core scaffolds. We efficiently couple a single core with dozens of diversity elements via Suzuki or Buchwald protocols, accelerating Hit-to-Lead cycles.
For projects involving PROTACs or cyclic peptides, we optimize Ring-Closing Metathesis (RCM) or intramolecular cross-couplings to form large rings, carefully controlling dilution and catalyst addition to minimize oligomerization.
We implement directed C-H functionalization strategies to introduce complexity at a late stage. This reduces step count and improves overall synthetic efficiency, providing faster access to final compounds for biological testing.
Partner with BOC Sciences to leverage the power of Transition Metal Catalysis. From routine couplings to complex mechanistic puzzles, our chemistry team delivers the molecules you need to advance your pipeline.
Access to a vast collection of phosphine, carbene (NHC), and bipyridine ligands, enabling rapid "mix-and-match" screening to find the perfect steric and electronic match for your reaction.
Our automated screening platforms allow us to evaluate hundreds of reaction conditions simultaneously, significantly reducing the time required to solve optimization problems.
We are not limited to Palladium. Our team has deep expertise in Earth-abundant metal catalysis (Nickel, Copper, Iron), offering sustainable and cost-effective alternatives for scale-up considerations.
We specialize in "failed reactions." Our chemists apply mechanistic understanding to troubleshoot catalyst poisoning, beta-hydride elimination, and other common failure modes.
Client Needs: Synthesis of a key intermediate involving the coupling of a bulky ortho-substituted aryl chloride with a secondary amine. Previous attempts resulted in low conversion and significant dehalogenation byproducts.
Challenges: The steric bulk around the reaction center impeded the oxidative addition of the Pd catalyst, while the electron-rich nature of the amine favored catalyst poisoning. Standard protocols (Pd(OAc)2/BINAP) failed to yield >10% product.
Solution: BOC Sciences leveraged its HTE platform to screen a matrix of sterically demanding biaryl phosphine ligands (Buchwald-type). We identified a specialized Pd-precatalyst system that facilitates difficult oxidative addition in congested environments, employing a weak inorganic base strategy to stabilize the active catalytic species and minimize hydrodehalogenation side pathways.
Outcome: Achieved >90% conversion with 85% isolated yield. The optimized condition was robust enough to be scaled up to 50 grams for the client's lead optimization studies.
Client Needs: Coupling of a secondary alkyl zinc reagent with a heteroaryl bromide to install a chiral alkyl chain on a pyridine core.
Challenges: Palladium catalysis was ineffective due to slow transmetallation and rapid beta-hydride elimination of the alkyl partner, leading to isomerization of the chiral center and alkene byproducts.
Solution: Drawing on our expertise in Earth-abundant metals, we engineered a Nickel/Pybox catalytic system that operates via a radical mechanism rather than a traditional polar pathway. This approach effectively suppressed beta-hydride elimination and accelerated the cross-coupling step, while careful ligand optimization maintained the stereochemical integrity of the sensitive alkyl partner.
Outcome: Delivered the target chiral compound with >98% ee and high yield. This route enabled the client to access a novel series of alkylated pyridine analogs previously considered inaccessible.
Client Needs: Formation of a 16-membered macrocycle for a kinase inhibitor project via Ring-Closing Metathesis (RCM).
Challenges: The precursor contained multiple basic nitrogen atoms coordinating to the Ruthenium catalyst, shutting down reactivity. Additionally, intermolecular dimerization was competing with the desired cyclization.
Solution: We developed a precision protocol using a modified Hoveyda-Grubbs catalyst coupled with in-situ acid protonation to mask the Lewis basic nitrogen sites, preventing catalyst poisoning. Furthermore, we implemented a controlled pseudo-high-dilution dosing strategy to kinetically favor the intramolecular cyclization over oligomerization, ensuring clean macrocycle formation.
Outcome: Successfully synthesized the macrocycle with 70% yield, significantly higher than the initial<5% observed. The method was successfully transferred to the client's internal team.
Transition metal-catalyzed reactions efficiently promote the formation of C–C, C–N, C–O bonds and enable selective modification of complex molecules. BOC Sciences has extensive experience with various metal catalytic systems (e.g., Pd, Ni, Cu, Rh) and can provide customized reaction design and optimization solutions to help efficiently construct target molecular frameworks.
Catalyst selection depends on substrate type, reaction mechanism, and target structure. BOC Sciences can perform feasibility analysis across different metal catalytic systems and provide customized screening and optimization strategies, ensuring high efficiency and selectivity while reducing reaction development complexity.
Substrate functional groups, electronic properties, and steric hindrance significantly influence the reactivity and selectivity of transition metal-catalyzed reactions. BOC Sciences analyzes molecular features and conducts experimental validation to optimize substrate design and reaction conditions for efficient conversion of complex molecules.
Catalytic efficiency and product yield can be enhanced through reaction condition optimization, catalyst modification, and co-catalyst regulation. BOC Sciences offers systematic optimization, including catalyst screening, solvent and temperature adjustments, helping clients achieve high efficiency and scalability in different reaction systems.
Transition metal-catalyzed reactions of complex molecules require consideration of multi-functional group compatibility and competing reactions. BOC Sciences provides comprehensive feasibility analysis and route design services, using experimental simulation and strategic optimization to enable efficient construction and selective control of complex molecules.
We had been stuck on a critical Suzuki coupling for weeks due to substrate instability. BOC Sciences' screening team identified a mild Pd-precatalyst system that worked perfectly within days. Their expertise saved our timeline.
— Dr. Altenburg, Principal Scientist, Biotech Startup
Finding a partner with real expertise in Ni-catalyzed alkyl couplings is rare. BOC Sciences not only synthesized our target compounds but optimized the route to be far more cost-effective than our original Pd-based plan.
— Dr. Liu, Chemistry Group Leader, Pharma Company
The transition from milligram screening to multi-gram delivery was seamless. They proactively addressed metal scavenging issues, delivering product with high purity and low residual metal content suitable for our biological assays.
— Dr. Thompson, Director of Medicinal Chemistry
We utilized their Buchwald-Hartwig platform to generate a library of 50 analogs. The success rate was impressive, and the data reporting was detailed and professional. A reliable partner for SAR exploration.
— Dr. Jones, Senior Research Scientist
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