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Skin conditioning agents and actives

Acefylline

Also known as Theophylline-7-acetic acid, Acephylline, Theophyllineacetic acid

CAS 652-37-9Formula C9H10N4O4Molar mass 238.20 g/molEC 211-490-2
GHS signal word: Warning. Pictograms: Harmful or irritant 21 suppliers listed
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Acefylline chemical structure, C9H10N4O4, CAS 652-37-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
652-37-9
Formula
C9H10N4O4
Molar mass
238.20 g/mol
EC number
211-490-2
HS code
293359
Category
Skin conditioning agents and actives

What is Acefylline?

Plain description, key identifiers and synonyms

2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid is an oxopurine.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
CAS number
652-37-9 CAS number cross-checked
EC numbers
211-490-2, 920-131-5
Molecular formula
C9H10N4O4
UNII
M494UE2YEP
MDL number
MFCD00022832
INCI name
CAFFEINE CARBOXYLIC ACID
InChIKey
HCYFGRCYSCXKNQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
SMILES (canonical and isomeric)
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O

Synonyms

  • Theophylline-7-acetic acid
  • Acephylline
  • Theophyllineacetic acid
  • 7-(Carboxymethyl)theophylline
  • 7-Theophyllineacetic acid
  • 7-Theophyllinylacetic acid
  • 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
  • caffeine carboxylic acid
  • Doxophylline metabolite m2
  • 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
  • 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid
  • 2-(p-Chlorphenoxy)-2-methylpropyl 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetate
  • Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
  • 1,3-Dimethylxanthine-7-acetic acid
  • 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid
  • (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid
  • 2-(1,3-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-7-Yl)Acetic Acid
  • 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purine-7-acetic acid
  • 2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid
  • Carboxymethyltheophylline
  • 7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
  • Stenofillina
  • Theophyllin-7-ylacetic acid
  • 7-Theophyllinessigsaeure
  • 7-Theophyllinylessigsaeure
Show all 36 synonyms
  • 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)aceticacid
  • theophylline 7-acetic acid
  • acephy
  • Acide theophylline-ethanoique-7
  • 2-(1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetic acid
  • Aminodal,
  • 2-[1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl]acetic Acid
  • Aminodal (Salt/Mix)
  • Acefylline (Standard)
  • Theophylline-acetic acid
  • Acepifylline (Salt/Mix)

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
238.20 g/molcalc.
Exact mass
238.0702 Dacalc.
LogP (octanol/water)
-1.48calc.
Topological polar surface area
99.12 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
2calc.
Heavy atoms
17calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.33calc.
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.
  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H335May cause respiratory irritation.
Precautionary statements (19)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P317If swallowed: Get medical help.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P332 + P317If skin irritation occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • 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

Acefylline suppliers

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

All 21 suppliers
21 of 21 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

21 suppliers in 10 countries

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Acefylline 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

Cosmetic ingredient, INCI name CAFFEINE CARBOXYLIC ACID(skin conditioning)

Functional uses

  • Softener and conditioner

Cosmetic functions

  • Skin conditioning

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 Acefylline 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 Acefylline is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Acefylline?

2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid is an oxopurine.

What is the CAS number of Acefylline?

The CAS registry number of Acefylline is 652-37-9.

What is the molecular formula and weight of Acefylline?

The molecular formula of Acefylline is C9H10N4O4 and its molar mass is 238.20 g/mol.

What is Acefylline used for?

Known uses and roles of Acefylline include skin conditioning agents in cosmetics and personal care, skin conditioning and softener and conditioner.

Is Acefylline hazardous?

Acefylline carries the GHS signal word "Warning". Main hazards: harmful if swallowed, causes skin irritation, causes serious eye irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Acefylline?

Acefylline 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 Acefylline?

CompoundList lists 21 suppliers of Acefylline in India, Netherlands, United States, Ukraine and 6 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Acefylline in India?

6 suppliers in India list Acefylline on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Acefylline?

Suppliers quote Acefylline 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 Acefylline

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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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