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Retrosynthesis · AI + evidence

Caffeine (C8H10N4O2)

Looking for routes to caffeine? caffeine presents a C8 framework, aromatic rings. Use the planner with prefilled SMILES, or copy Cn1c(=O)c2c(ncn2C)n(C)c1=O (CAS 58-08-2).

Target
Caffeine
CAS
58-08-2
Formula
C8H10N4O2
Approx. MW
194.19
SMILES
Cn1c(=O)c2c(ncn2C)n(C)c1=O
PubChem CID
2519
Approx. carbons
C8

Caffeine structure

Properties

IUPAC name
1,3,7-trimethylpurine-2,6-dione
Common names
caffeine; 58-08-2; Guaranine; 1,3,7-Trimethylxanthine; Methyltheobromine; Theine; Thein; Cafeina; Caffein; Cafipel
Molecular weight
194.19
Exact mass
194.08
InChIKey
RYYVLZVUVIJVGH-UHFFFAOYSA-N
Melting point
460 °F (NTP, 1992)
Boiling point
352 °F at 760 mmHg (sublimes) (NTP, 1992)
Density
1.23 at 64 °F (NTP, 1992) - Denser than water; will sink

Example route

AI-precomputed example (not literature-verified). Full route page

Methylate theophylline at N7 (e.g. dimethyl sulfate or methyl iodide) to give caffeine. … (2 steps total)

Methylate theophylline at N7 (e.g. dimethyl sulfate or methyl iodide) to give caffeine. → Assemble the xanthine core (theophylline) from a substituted urea/diaminopyrimidine sequence (classic Traube-type construction).

View example route for Caffeine

View on PubChem

Caffeine 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of Caffeine?

Caffeine has molecular formula C8H10N4O2. Molecular weight about 194.19 g·mol⁻¹.

How can Caffeine be synthesized?

Methylate theophylline at N7 (e.g. dimethyl sulfate or methyl iodide) to give caffeine. Then Assemble the xanthine core (theophylline) from a substituted urea/diaminopyrimidine sequence (classic Traube-type construction).

What is the CAS number of Caffeine?

The CAS Registry Number for Caffeine is 58-08-2.

Run AI retrosynthesis for Caffeine Target catalog AI tools overview

Open the planner with Caffeine preloaded, then keep routes that match CAS 58-08-2.

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References & tools