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Heterocyclic building blocks

Caffeine monohydrate

Also known as caffeine hydrate, 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate, Coffeinum monohydrate

CAS 5743-12-4Formula C8H12N4O3Molar mass 212.21 g/molEC 611-527-6
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Caffeine monohydrate chemical structure, C8H12N4O3, CAS 5743-12-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
5743-12-4
Formula
C8H12N4O3
Molar mass
212.21 g/mol
EC number
611-527-6
HS code
293930
Category
Heterocyclic building blocks

What is Caffeine monohydrate?

Plain description, key identifiers and synonyms

Caffeine monohydrate is a hydrate. It contains a caffeine.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
1,3,7-trimethylpurine-2,6-dione, hydrate
CAS number
5743-12-4 CAS number cross-checked
EC number
611-527-6
Molecular formula
C8H12N4O3
UNII
9T65I06326
InChIKey
LCHGOKZNRDAXEK-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2
SMILES (canonical and isomeric)
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.O

Synonyms

  • caffeine hydrate
  • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate
  • Coffeinum monohydrate
  • 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione hydrate
  • Caffeine hydrate (mart.)
  • 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione monohydrate
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)
  • Caffeine monohydrate (ep monograph)
  • Caffeine monohydrate (usp monograph)
  • Caffeine hydrate (JP17)
  • 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione monohydrate
  • 1,3,7-Trimethyl-1H-purine-2,6(3H,7H)-dione hydrate
  • 1,3,7-trimethylpurine-2,6-dione, hydrate
  • 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate
  • Caffeine hydrate (JP18)
  • Caffeine Monohydrate - API Standards
  • 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione--water (1/1)
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monohydrate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
212.21 g/molcalc.
Exact mass
212.0909 Dacalc.
LogP (octanol/water)
-1.85calc.
Topological polar surface area
93.32 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
0calc.
Heavy atoms
15calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.38calc.
Formal charge
0calc.
Stereocentres
0calc.
Components
2calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=c1[nH]c(=O)c2[nH]cnc2[nH]1

O=c1[nH]c(=O)c2[nH]cnc2[nH]1

2 rings, 11 atoms, the Xanthine ring system.

1,880 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Caffeine monohydrate suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 3 suppliers

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Where suppliers are based

3 suppliers in 2 countries

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Caffeine monohydrate price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Caffeine monohydrate is traded under.

HS 2939.30Indicative HS code

Caffeine and its salts

World exports in 2024
$505M
−17.5% vs 2023, imports $526M
2019 to 2024
Top exporters
  1. China38.7%
  2. Germany32.5%
  3. India * partner reported8.4%
Top importers
  1. United States20.7%
  2. Germany12.7%
  3. Ireland11.7%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Caffeine monohydrate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Caffeine monohydrate, based on the data on this page

What is Caffeine monohydrate?

Caffeine monohydrate is a hydrate. It contains a caffeine.

What is the CAS number of Caffeine monohydrate?

The CAS registry number of Caffeine monohydrate is 5743-12-4.

What is the molecular formula and weight of Caffeine monohydrate?

The molecular formula of Caffeine monohydrate is C8H12N4O3 and its molar mass is 212.21 g/mol.

What is Caffeine monohydrate used for?

Known uses and roles of Caffeine monohydrate include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Caffeine monohydrate hazardous?

No GHS hazard classification for Caffeine monohydrate is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Caffeine monohydrate?

Caffeine monohydrate is usually classified under HS code 293930 (Caffeine and its salts). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Caffeine monohydrate?

CompoundList lists 3 suppliers of Caffeine monohydrate in Japan and India. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Caffeine monohydrate in India?

1 supplier in India list Caffeine monohydrate on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Caffeine monohydrate?

Suppliers quote Caffeine monohydrate on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Caffeine monohydrate

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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