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Impurities and reference standards

Methylliberine

Also known as Caffeine Impurity 7, 2-Methoxy-1,7,9-trimethyl-7,9-dihydro-1H-purine-6,8-dione, 2-methoxy-1,7,9-trimethylpurine-6,8-dione

CAS 51168-26-4Formula C9H12N4O3Molar mass 224.22 g/mol
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Methylliberine chemical structure, C9H12N4O3, CAS 51168-26-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
51168-26-4
Formula
C9H12N4O3
Molar mass
224.22 g/mol
HS code
293359
Category
Impurities and reference standards

What is Methylliberine?

Plain description, key identifiers and synonyms

Methylliberine is a chemical substance with the molecular formula C9H12N4O3 and a molar mass of 224.22 g/mol. Its CAS registry number is 51168-26-4. The IUPAC name is 2-methoxy-1,7,9-trimethylpurine-6,8-dione.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-methoxy-1,7,9-trimethylpurine-6,8-dione
CAS number
51168-26-4
Molecular formula
C9H12N4O3
UNII
RY9AJC5PA7
MDL number
MFCD33402068
InChIKey
ZVQXCXPGLSBNCX-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N4O3/c1-11-5-6(12(2)9(11)15)10-8(16-4)13(3)7(5)14/h1-4H3
SMILES (canonical and isomeric)
CN1C2=C(N=C(N(C2=O)C)OC)N(C1=O)C

Synonyms

  • Caffeine Impurity 7
  • 2-Methoxy-1,7,9-trimethyl-7,9-dihydro-1H-purine-6,8-dione
  • 2-methoxy-1,7,9-trimethylpurine-6,8-dione
  • N-Methylliberine
  • 1,2,7,9-Tetramethyluric acid
  • 2-methoxy-1,7,9-trimethyl-6,7,8,9-tetrahydro-1H-purine-6,8-dione
  • Purine-6,8(1H,9H)-dione, 2-methoxy-1,7,9-trimethyl-
  • 7,9-Dihydro-2-methoxy-1,7,9-trimethyl-1H-purine-6,8-dione
  • O(2),1,7,9-tetramethylurate
  • O(2),1,7,9-tetramethyluric acid
  • Caffeine Impurity 7 (Methylliberine)
  • 2-methoxy-1,7,9-trimethyl-purine-6,8-dione
  • 2-Methoxy-1,7,9-trimethyl-1H-purine-6,8(7H,9H)-dione
  • Methylliberine2-Methoxy-1,7,9-trimethylpurine-6,8-dione
  • 1H-Purine-6,8-dione, 7,9-dihydro-2-methoxy-1,7,9-trimethyl-
  • N-Methylliberine, 1,2,7,9-Tetramethyluric Acid, 2-Methoxy-1,7,9-trimethylpurine-6,8(1H,9H)-dione, O2,1,2,7,9-Tetramethyluric Acid

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
224.22 g/molcalc.
Exact mass
224.0909 Dacalc.
LogP (octanol/water)
-1.02calc.
Topological polar surface area
71.05 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
1calc.
Heavy atoms
16calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.44calc.
Formal charge
0calc.
Stereocentres
0calc.
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]c2nc[nH]c(=O)c2[nH]1

O=c1[nH]c2nc[nH]c(=O)c2[nH]1

2 rings, 11 atoms, the 6,8-Dihydroxypurine ring system.

18 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.

Methylliberine suppliers

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Where suppliers are based

1 supplier in 0 countries

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Methylliberine price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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 Methylliberine is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

Quick answers about Methylliberine, based on the data on this page

What is Methylliberine?

Methylliberine is a chemical substance with the molecular formula C9H12N4O3 and a molar mass of 224.22 g/mol. Its CAS registry number is 51168-26-4. The IUPAC name is 2-methoxy-1,7,9-trimethylpurine-6,8-dione.

What is the CAS number of Methylliberine?

The CAS registry number of Methylliberine is 51168-26-4.

What is the molecular formula and weight of Methylliberine?

The molecular formula of Methylliberine is C9H12N4O3 and its molar mass is 224.22 g/mol.

Is Methylliberine hazardous?

No GHS hazard classification for Methylliberine 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 Methylliberine?

Methylliberine is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Methylliberine?

CompoundList lists 1 supplier of Methylliberine. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Methylliberine?

Suppliers quote Methylliberine 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 Methylliberine

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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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