One platform.
Every stage of chemical R&D.
From target molecule to manufacturing-ready chemistry, Chemstack carries discovery, scientific reasoning, experimentation, optimisation and technology transfer in one workspace.
Three literature-grounded strategies reach the (S)-enantiomer. Ranked by stereochemical control:
The methyl stereocenter can racemize. Asymmetric hydrogenation avoids it.
Target: Acetanilide
3-step disconnectionC₆H₅NH₂ + CH₃COCl → C₆H₅NHCOCH₃ + HCl
gap 4.09 eV · reactive
Ibuprofen Program
Yield Optimization
Live data
Scale-up plan
In review
Discover, shortlist, validate.
Eight steps a chemist takes to synthesise a molecule on Chemstack, from target to handover.
Start with your target molecule
Draw a molecule, upload a structure, or describe your research objective in natural language. Chemstack understands your chemistry and starts building a research plan.
“A scalable route to (S)-ibuprofen under $20/kg, FTO-clear.”
Understand the chemistry
Chemstack studies your molecule across literature, patents and reaction knowledge, understanding the problem before proposing solutions.
Discover the viable synthesis routes
Deep Research generates thousands of possible pathways, evaluates feasibility, and ranks the most promising routes.
1.2M
explored
126
feasible
10
shortlisted
Shortlist the experiments
From the ranked routes, Chemstack generates the Design of Experiment: which conditions to vary, which to hold, and which combinations are worth a flask. Thousands of candidates become the handful worth running.
combinations
12,648
DoE strategies
24
shortlisted
12
Scored on yield, cost and impurity risk · the handful worth a flask
Virtualise before the laboratory
Run the shortlisted experiments inside the Virtual Reactor. Each one is predicted for yield, impurities and conditions before a single flask is committed.
12 shortlisted experiments · 2 survive every lens
Generate laboratory procedures
Convert optimised conditions into complete laboratory procedures: reagents, stoichiometry, execution steps and safety guidance.
- 01Charge arylacrylic acid (1.0 eq) and 2-MeTHF; sparge with N₂
- 02Add Ru-(S)-BINAP (0.5 mol%); pressurise to 8 bar H₂
- 03Stir at 40 °C for 6 h; monitor conversion by HPLC
- 04Crystallise; isolate (S)-ibuprofen
Optimise every experiment
Compare predicted and actual outcomes. When results differ, Optimization identifies the likely cause and recommends the conditions for the next run.
91%
predicted63%
actual89%
optimizedRoot cause: catalyst poisoning, sulfur impurity in feedstock lot #B-114.
guard bed + purification → next run
Hand over to manufacturing
Transfer validated chemistry with complete procedures, experiment history, audit records and technology-transfer documentation.
Manufacturing package · ready to ship →
Everything about the molecule, in one place.
- 01Target Definition
- 02Route Design
- 03Bench Feasibility
- 04Process Optimisation
- 05Technology Transfer
Formulation Development. Parallel track, same workspace.
Every decision logged against the chemistry that justified it. Cross-project memory surfaces learnings, unprompted.
Unlimited molecules. Unlimited reactions.One subscription.
Straightforward seat licensing for process R&D teams. Every seat runs unlimited synthesis.
Enterprise
For teams up to 100 seats.
per seat, per year
- Route Designer: scale-ready routes, ranked
- Costing Engine: live $/kg for your geographies
- Virtual Reactor: validate before the bench
- Literature & IP: global papers and patents
Enterprise Plus
For teams above 100 seats.
per seat, per year
- Everything in Enterprise
- 25% saving on every seat
Tell us about your team and pipeline. We'll shape the agreement around it.
Prices in USD · terms & conditions apply
Bring your next molecule.
One molecule, from the question you draw to the process you hand over.