Isotope Science / Alfa Chemistry

Deuterated Drug Development: Advanced Products & Tailored Solutions

Alfa Chemistry — Stable Isotope Solutions for Drug Discovery & Development

Alfa Chemistry is a leading isotopic labeling technology provider that specializes in offering high purity deuterated drugs as well as deuterated drug services to its customers to aid in drug research and development. Stable and non-radioactive deuterium is used to design new chemical entities (NCEs) or optimizing existing therapeutics with the Deuteration-Drug Strategy in which the hydrogen in a drug molecule is replaced with deuterium. Our ultimate goal is to help our clients to discover a drug with enhanced metabolic stability, better pharmacokinetic profile, and lower toxicity.

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Overview

What Are Deuterated Drugs?

Deuterated drugs are pharmaceutical compounds in which one or more of the hydrogen (1H) atoms have been replaced with deuterium (2H) — a stable, non-radioactive isotope of hydrogen. Although deuterium has the same chemical valence as hydrogen, it is twice as heavy.

This seemingly minor chemical modification is based on the Deuterium Kinetic Isotope Effect (DKIE), a phenomenon where a carbon-deuterium (C-D) bond is stronger and harder to break than a carbon-hydrogen (C-H) bond. This increased bond strength can significantly alter the drug's metabolic fate.

Why Deuteration?

Deuterium substitution can influence a molecule's metabolic behavior and analytical detectability. Potential advantages include:

  • Slower metabolic cleavage of C–H sites (kinetic isotope effect) in some pathways.
  • Improved metabolic profile or longer half-life for selective compounds.
  • Clear, robust internal standards for bioanalysis (deuterated reference standards).

However, effects are molecule- and pathway-dependent. Deuteration is not a guaranteed fix for all liabilities — it must be applied strategically and validated experimentally. Alfa Chemistry helps you evaluate whether deuteration is appropriate for your target.

Overview of the advantages of deuterated drugs.Advantages of deuterated drugs. [1]

Our Comprehensive Deuterated Product Portfolio

We provide an extensive array of deuterated chemicals to support every stage of your drug development pipeline.

Building Blocks for Deuterated Drug

Intermediates for Deuterated Drug

Reagents for Deuterated Drug

Deuterated Drugs (API & Reference Standards)

Building Blocks for Deuterated Drug

Deuterated small-molecule fragments and synthetically versatile units: deuterated methyl groups (CD3), deuterated benzyl, deuterated halide/aryl building blocks, amino acids, alcohols, acids, and protected derivatives for straightforward incorporation into SAR campaigns.

Key Characteristics: High isotopic purity, excellent chemical purity, diverse functionalization.

View Building Block List

Recommended Products:

Catalog CAS Name Price
IDD54716959 54716-95-9(chloromethoxy)(2H3)methaneInquiry
IDD345910001 345910-00-12-(2H3)methoxyacetic acidInquiry
IDD21273381 21273-38-12-phenoxy(1,1-2H2)ethan-1-olInquiry
IDD180626237 180626-23-74-(2H3)methoxyanilineInquiry
IDD27914541 27914-54-14-(2H3)methoxybenzoic acidInquiry
IDD2913268263 2913268-26-33,5-di(2H3)methoxybenzoic acidInquiry
IDD13122333 13122-33-31-bromo(4-2H)benzeneInquiry
IDD2932440156 2932440-15-6tert-butyl (3-2H)benzoateInquiry
IDD1651204464 1651204-46-4tert-butyl (4-2H)benzoateInquiry
IDD1243306753 1243306-75-3N'-hydroxy(2H3)ethanimidamideInquiry

Intermediates for Deuterated Drug

Ready-to-use deuterated intermediates (heterocycles, linkers, protected fragments) manufactured to tight isotopic and chemical-purity specifications to shorten your synthetic route.

Key Characteristics: Defined molecular structure, confirmed deuteration position and level, suitable for further synthetic elaboration.

View Intermediate List

Recommended Products:

Catalog CAS Name Price
IDD2730149218 2730149-21-81-{[(4R)-dimethyl(2H3)-1,3-dioxolan-4-yl](2H2)methyl}-1H-pyrazol-3-amineInquiry
IDD2730149263 2730149-26-3(2R)-2-(4-(2-chlorophenoxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-4-methyl(2-2H)pentanoic acidInquiry
IDD2857909954 2857909-95-4N-[(4-bromophenyl)methyl]-5-fluoro-2-(2H3)methoxybenzamideInquiry
IDD100051-[(2,2-dimethyl(4,5-2H2)-1,3-dioxolan-4-yl)(2H2)methyl]-1H-pyrazol-3-amineInquiry

Reagents for Deuterated Drug

Deuterated solvents, catalysts and specialized reagents used in labeling or H/D exchange processes, enabling selective incorporation strategies.

Key Characteristics: High reactivity and selectivity, consistent deuteration efficiency.

Reagents for Deuterated Drug

Other Isotope-labeled Buffers and Reagents

Recommended Products:

Catalog CAS Name Price
IDD22739760 22739-76-0Isopropanol-D8Inquiry
IDD3652822 3652-82-2Iodoethane-1,1-D2 (D, 98%)Inquiry
IDD51209495 51209-49-5Cyclohexanone-D10 (D, 98%)Inquiry
IDD53001222 53001-22-2tert-Butanol-d10Inquiry
IDD2914274 2914-27-4N,N-Dimethylformamide-dInquiry
IDD6485581 6485-58-1Iodoethane-D5 (D, 99%)Inquiry
IDD93951781 93951-78-12-Nitrophenol-ring-D4 (D, 98%)Inquiry
IDD93951792 93951-79-24-Nitrophenol-ring-D4 (D, 98%)Inquiry
IDD102910316 102910-31-6Propyl-d7 alcoholInquiry
IDD33838527 33838-52-7Heptane-d16Inquiry
IDD108481443 108481-44-3Dimethyl carbonate-D6 (D, 99%)Inquiry
IDD120404220 120404-22-01,3-Dibromopropane (D6, 98%)Inquiry

Deuterated Drugs (API & Reference Standards)

Custom or catalogue deuterated APIs and isotopically labelled reference standards for PK/ADME studies, bioanalysis and metabolic investigations.

Key Characteristics: Fully characterized (NMR, MS, HPLC), high chemical and isotopic purity, compliant with cGMP standards for advanced applications.

Deuterated Drug List

Isotope-labeled Pharmaceutical Standards

Internal Standard Product for ADC New Drug Development

Recommended Products:

Catalog CAS Name Price
IDD1609392279 1609392-27-9DeucravacitinibInquiry
IDD1130115444 1130115-44-4DonafenibInquiry
IDD1771691349 1771691-34-9BMS-986202Inquiry
IDD1476074391 1476074-39-1VX-984Inquiry
IDD2779498790 2779498-79-0Mindeudesivir hydrobromideInquiry
IDD1413431078 1413431-07-8Ivacaftor-d9Inquiry
IDD1513883390 1513883-39-0DeuruxolitinibInquiry
IDD2328068295 2328068-29-5LomedeucitinibInquiry
IDD2765854315 2765854-31-5BTK-IN-33Inquiry
IDD1443331825 1443331-82-5Deutenzalutamide-d3Inquiry

How to Choose the Right Deuterated Product?

01

Step 1 — Define your primary goal

  • Bioanalytical internal standard → choose a deuterated finished API or a multi-site labeled analogue with labels at non-exchangeable positions (e.g., Ivacaftor-d9, Deutenzalutamide-d3).
  • Metabolic stabilization (change PK) → target known metabolic soft spots with deuterium at those C–H positions (API-level deuteration such as listed deuterated candidates).
  • SAR / medicinal chemistry exploration → use deuterated building blocks for rapid analogue synthesis (e.g., 2-(2H3)methoxyacetic acid, 1-(2H3)methylpiperazine dihydrochloride).
  • Method development / NMR solvent needs → choose deuterated solvents and standards (e.g., DMSO-D6, Isopropanol-D8).
02

Step 2 — Choose labeling site(s)

  • Internal standards: label at metabolically stable, non-exchangeable positions (methyl → CD3 is common). Choose catalogue deuterated APIs or building blocks that position labels where they will remain intact during sample prep. Example: 1-(2H3)methyl-1H-pyrazole-4-carbaldehyde is a building block that installs a CD3 group on a pyrazole motif.
  • Metabolic stabilization: label the known soft-spot C–H. If the soft spot is benzylic, select a deuterated benzylic building block (e.g., 1-bromo(4-2H)benzene or tert-butyl (3-2H)benzoate) and plan incorporation.
03

Step 3 — Degree of labeling (single vs multiple)

  • Single-site labeling — lower cost, useful for quick proof-of-concept or internal standards when single mass shift is sufficient.
  • Multi-site labeling — recommended when you need a larger mass shift (for LC-MS separation of analyte and internal standard) or to maximize kinetic isotope effect; examples include multi-deuterated APIs (Deuruxolitinib) and multi-deuterated reagents/solvents.
04

Step 4 — Choose between H/D exchange and de novo synthesis

  • H/D exchange (cheaper, faster): works well for activated/aromatic C–H or acidic positions that can be selectively exchanged. Evaluate risk of back-exchange.
  • De novo synthesis or labeled building block incorporation (higher control): use when controlling site specificity and long-term stability is critical — select pre-labeled building blocks such as N-(2H3)methyl(tert-butoxy)carbohydrazide or 2-(2H3)methoxy-6-methoxybenzoic acid.
05

Step 5 — Analytical verification & acceptance criteria

  • Minimum recommended tests: 1H/2H NMR (site specificity and % D incorporation), HRMS (molecular mass shift and isotopic pattern), HPLC (chemical purity). All orders are delivered with a CoA.
  • Target specifications (example): ≥98% chemical purity for internal standards; site-specific %D reported per target position (typical target >95% at labeled positions for high-quality internal standards). Alfa Chemistry will advise target tolerances based on intended use.
06

Step 6 — Scale considerations & cost drivers

  • Small R&D quantities (mg to low g) — fastest lead times; commonly used for screening and method validation. Choose catalogue building blocks and reagents. Example reagents: Methylboronic acid (methyl-D3), Iodoethane-D5.
  • Large scale (≥100 g to kg) — requires process development and optimization to minimize deuterated reagent consumption and maximize isotopic incorporation. Alfa Chemistry offers process optimization and scale-up services.

If you tell us the structure and purpose, our technical team will recommend the most efficient labeling strategy.

Contact Us

Deuterated Drug Development Solutions

Beyond products, we are your strategic partner in deuteration. Our suite of services is designed to de-risk and accelerate your development program.

Feasibility Studies

Deuterated Drug Design

Custom Synthesis

Process Optimization

Analytical Characterization

Feasibility Studies

We assess the strategic deuteration of your lead compound. Our experts analyze the molecular structure, predict metabolic soft spots, and provide a theoretical assessment of the potential benefits (e.g., extended half-life, reduced toxic metabolite formation) to guide your investment decisions.

Feasibility Studies

Deuterated Drug Design

Using advanced computational chemistry and medicinal chemistry principles, our scientists help you identify the optimal deuteration sites (e.g., C-D bonds at metabolically vulnerable positions) to maximize the therapeutic benefit while maintaining pharmacological activity.

Deuterated Drug Design

Custom Synthesis

From milligram to multi-kilogram scale, we execute the complex synthesis of your custom deuterated building blocks, intermediates, and APIs. Our state-of-the-art laboratories are equipped to handle challenging syntheses with precision.

Custom Synthesis

Process Optimization

We develop robust, scalable, and cost-effective synthetic routes for your deuterated compounds. Our focus is on optimizing yield, purity, and efficiency to ensure a viable path from the lab to commercial manufacturing.

Process Optimization

Analytical Characterization

Comprehensive analysis is critical. We offer full spectroscopic characterization (NMR, HRMS, FTIR) and purity analysis (HPLC, GC) to confirm the structure, isotopic enrichment, and chemical purity of your compounds, generating the essential data for regulatory filings.

Analytical Characterization

Case Studies: Sharing Our Success Story

Case Study 1: Internal Standard Development for LC-MS Method Validation

Client: Bioanalysis lab supporting CNS programmes

Challenge: Low assay precision and interference from matrix effects required a robust internal standard with a clear mass shift and no back-exchange through sample workup.

Solutions: Recommended a multi-site non-exchangeable deuterated API standard. Supplied ivacaftor-d9 / deutenzalutamide-d3 style multi-site labeled standards and DMSO-D6 for QC NMR verification. We optimized labeling to avoid labile H sites and provided a full CoA with 1H/2H NMR and HRMS.

Outcome: Client saw improved method precision and reproducibility; method validation reports showed tighter CVs and robust internal-standard recovery across matrix lots. They adopted the standard for routine QC and GLP studies.

Case Study 2: Scale-Up & Process Optimization for Candidate-Enabling Supply

Client: Small pharmaceutical company preparing a preclinical candidate

Challenge: Candidate supply for preclinical needs required 500 g of a deuterated intermediate with >95% isotopic incorporation, but with limited use of expensive deuterated reagents in the synthesis to keep costs viable.

Solutions: We performed process optimization, focusing on route redesign to incorporate high-incorporation deuterated building blocks early on, replaced multiple H/D exchange steps with strategic nucleophilic substitution using a CD3 building block, and optimized reagent recycling.

Outcome: Delivered 520 g meeting isotopic and chemical-purity specs; realized a projected >20% reduction in reagent cost vs. the original route and shortened the manufacturing timeline for candidate enabling.

Case Study 3: Providing Critical Deuterated Reagents for Metabolic Mechanism Study

Client: A university research group focused on Drug Metabolism and Pharmacokinetics (DMPK).

Challenge: The researchers needed to trace the metabolic pathway of a new drug candidate and identify the enzymes responsible for its clearance. They hypothesized deuterium substitution could isolate a specific pathway.

Solutions: Alfa Chemistry supplied high-purity deuterated reagents, including borane-D3 methylsulfide complex and iodoethane-D5, which the client used to synthesize deuterated analogs of their candidate in-house. We also provided a high-quality internal standard for their bioanalytical LC-MS method development.

Outcome: The use of our reagents allowed the research group to successfully synthesize deuterated probes. Their subsequent studies conclusively identified CYP2D6 as the primary enzyme responsible for metabolism, a finding that was published in a high-impact journal.

Our Features & Technical Capabilities

High Isotopic Purity

We routinely achieve very high deuterium incorporation at targeted sites.

Chemical Purity & Documentation

Comprehensive Certificates of Analysis (CoA) and batch documentation.

Flexible Scales

Milligram-scale R&D to multi-gram / kilogram production (custom scalable processes available).

Analytical Depth

Site-specific D-incorporation by 1H/2H NMR and HRMS; LC-MS quantitation; stability testing.

Route Expertise

H/D exchange, deuterated reagent approaches, de novo synthesis of labeled motifs.

Quality Systems

Quality-controlled manufacturing and material handling (ISO 9001 and internal QA processes).

Customer Voices

"We routinely order deuterated building blocks like 1-(2H3)methylpiperazine and N'-hydroxy(2H3)ethanimidamide from Alfa Chemistry for our library synthesis. The quality is consistently high, the isotopic purity is as specified, and the shipments are always reliable. They are our go-to supplier for foundational deuterated compounds."

Mark Jenkins,

Project Manager from a Pharmaceutical Company

" Alfa Chemistry synthesized a highly complex deuterated pyrazole intermediate for us, which is difficult to directly purchase commercially. Their chemists provided valuable insight into the synthetic route, and the compound was delivered with exceptional purity and full analytical data. They are a true extension of our R&D team."

Sarah Lim,

Senior Research Scientist, a Biotech Startup

"We relied on Alfa Chemistry for high-purity deuterated solvents and building blocks for our metabolic stability assays. Consistent quality and reliable delivery make them our preferred supplier."

Dr. Emily Sharpe,

Lab Director

FAQs About Deuterated Drugs

Q: Will deuteration always improve my compound's pharmacokinetics?

A: No. Deuteration can reduce the rate of specific metabolic steps (kinetic isotope effect) but results are pathway- and molecule-dependent. Empirical testing and metabolite identification are required.

Q: Are deuterated drugs considered New Chemical Entities (NCEs)?

A: Yes, in most jurisdictions, deuterated versions of existing drugs are typically classified as NCEs by regulatory bodies. This is because deuteration can significantly change the clinical properties of the drug, requiring a full new drug application (NDA) process.

Q: How do I choose the right deuteration site?

A: Site selection is critical. It typically focuses on positions known to be metabolic soft spots based on the parent drug's metabolism data. Computational modeling and prior knowledge of enzymology guide this choice. Our Deuterated Drug Design service is specifically designed to help clients with this complex decision. Q: What is your capability for scaling up deuterated compound synthesis?

Q: What is your capability for scaling up deuterated compound synthesis?

A: We have extensive experience in process optimization and scale-up, from gram-scale research quantities to multi-kilogram commercial production under cGMP conditions, ensuring a seamless transition from discovery to development.

Q: Do you provide certificates of analysis (CoA)?

A: Yes, every product comes with a comprehensive CoA that details the analytical results, including chemical purity (by HPLC/GC), isotopic purity (by NMR and/or MS), and structural confirmation data.

Q: What lead time and scale can you support?

A: We support project-dependent manufacturing from discovery-scale to larger production. Contact our team with your project specifications so we can provide an accurate proposal.

Related Resources

Check out our latest updates on deuterated drugs, from selection guides, technical insights, and cutting-edge research.

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Reference

  • Chen, Yuzhu, et al. ChemMedChem 20.7 (2025): e202400836.

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