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Impurities and reference standards

7-Methylxanthine

Also known as Heteroxanthine, 7-Methylxanthin, 3,7-Dihydro-7-methyl-1H-purine-2,6-dione

CAS 552-62-5Formula C6H6N4O2Molar mass 166.14 g/molEC 209-019-0
GHS signal word: Warning. Pictograms: Harmful or irritant 6 suppliers listed
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7-Methylxanthine chemical structure, C6H6N4O2, CAS 552-62-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
552-62-5
Formula
C6H6N4O2
Molar mass
166.14 g/mol
EC number
209-019-0
HS code
293359
Category
Impurities and reference standards

What is 7-Methylxanthine?

Plain description, key identifiers and synonyms

7-methylxanthine is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a mouse metabolite, a plant metabolite and a human xenobiotic metabolite. It is an oxopurine and a purine alkaloid. It is functionally related to a 7H-xanthine.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
7-methyl-3H-purine-2,6-dione
CAS number
552-62-5 CAS number cross-checked
EC number
209-019-0
Molecular formula
C6H6N4O2
UNII
E9M81NJM6G
MDL number
MFCD00037979
INCI name
METHYL XANTHINE
InChIKey
PFWLFWPASULGAN-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
SMILES (canonical and isomeric)
CN1C=NC2=C1C(=O)NC(=O)N2

Synonyms

  • Heteroxanthine
  • 7-Methylxanthin
  • 3,7-Dihydro-7-methyl-1H-purine-2,6-dione
  • 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-
  • methyl xanthine
  • 7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
  • Heteroxanthin
  • 7-methyl xanthine
  • 2,6-Dihydroxy-7-methylpurine
  • 7-Methyl-1H-purine-2,6(3H,7H)-dione
  • Xanthine, 7-methyl-
  • 7-methyl-3,7-dihydro-1H-purine-2,6-dione
  • 7-Methyl-2,6-dioxypurin
  • PDSP2_001024
  • Theophylline Impurity 19
  • 7-MethylX
  • Methylxanthine, 7-
  • 7-Methylxanthine (Standard)
  • 1H-Purine-2, 3,7-dihydro
  • 7-methyl-7H-purine-2,6-diol
  • purine, 2,6-dihydroxy-7-methyl-
  • PDSP1_001040
  • 1H-Purine-2, 3,7-dihydro-7-methyl-
  • 7-Methylxanthine, >=98.0% (HPLC)
  • purine-2,6(1H,3H)-dione, 7-methyl-
Show all 28 synonyms
  • 3,7-Dihydro-7-methyl-1h-purine-6-dione
  • 7-methyl-1,3,7-trihydropurine-2,6-dione
  • 7-Methylxanthine, 7-methyl-3,7-dihydro-1H-purine-2,6-dione

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
166.14 g/molcalc.
Exact mass
166.0491 Dacalc.
LogP (octanol/water)
-1.05calc.
Topological polar surface area
83.54 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
0calc.
Heavy atoms
12calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.17calc.
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]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

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H302Harmful if swallowed.
Precautionary statements (5)
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P301 + P317If swallowed: Get medical help.
  • P330Rinse mouth.
  • P501Dispose of contents and container in accordance with local regulations.

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

Full safety data and first aid

7-Methylxanthine suppliers

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All 6 suppliers
6 of 6 offers

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

6 suppliers in 3 countries

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7-Methylxanthine price

Indicative price range per kg from live supplier offers

No published prices right now

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Uses and applications

What the substance is used for, by industry and function

Cosmetic ingredient, INCI name METHYL XANTHINE(not reported)

Roles

  • animal metabolite
  • eukaryotic metabolite
  • human metabolite
  • human xenobiotic metabolite
  • mammalian metabolite
  • metabolite
  • mouse metabolite
  • ophthalmology drug
  • pharmaceutical
  • plant metabolite
  • xenobiotic metabolite

Cosmetic functions

  • Not reported

Regulatory status

Inventories, regulations and trade controls that list this substance

Health and food

  • EU cosmetic ingredient inventory

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code 7-Methylxanthine 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 7-Methylxanthine is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about 7-Methylxanthine, based on the data on this page

What is 7-Methylxanthine?

7-methylxanthine is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a mouse metabolite, a plant metabolite and a human xenobiotic metabolite.

What is the CAS number of 7-Methylxanthine?

The CAS registry number of 7-Methylxanthine is 552-62-5.

What is the molecular formula and weight of 7-Methylxanthine?

The molecular formula of 7-Methylxanthine is C6H6N4O2 and its molar mass is 166.14 g/mol.

What is 7-Methylxanthine used for?

Known uses and roles of 7-Methylxanthine include animal metabolite, eukaryotic metabolite, human metabolite, human xenobiotic metabolite, mammalian metabolite and 7 more.

Is 7-Methylxanthine hazardous?

7-Methylxanthine carries the GHS signal word "Warning". Main hazards: harmful if swallowed. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of 7-Methylxanthine?

7-Methylxanthine 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 7-Methylxanthine?

CompoundList lists 6 suppliers of 7-Methylxanthine in China, Czech Republic and United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of 7-Methylxanthine?

Suppliers quote 7-Methylxanthine 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 7-Methylxanthine

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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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