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Respiratory, allergy and digestive drugs

Theophylline

Also known as 1,3-Dimethylxanthine, Elixophyllin, Theophyllin

CAS 58-55-9Formula C7H8N4O2Molar mass 180.17 g/molEC 200-385-7
GHS signal word: Danger. Pictograms: Serious health hazard 142 suppliers listed Drug substance
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Theophylline chemical structure, C7H8N4O2, CAS 58-55-9
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
White, crystalline alkaloid
Melting point
274 °C
Density
G/cm³
Solubility
In water, 7,360 mg/L at 25 °C
HS code
293959
Category
Respiratory, allergy and digestive drugs
UN number
UN 1544
Illustrative photo, colourless crystals in a clear glass bottle on a laboratory bench
Typical packagingIllustrative packaging image, not the actual product

What is Theophylline?

Plain description, key identifiers and synonyms

Theophylline is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has a role as a bronchodilator agent, a vasodilator agent, a drug metabolite, an anti-asthmatic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an immunomodulator, a muscle relaxant, an anti-inflammatory agent, an adenosine receptor antagonist, a fungal metabolite and a human blood serum metabolite.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
1,3-dimethyl-7H-purine-2,6-dione
CAS number
58-55-9 CAS number cross-checkedOther or deprecated CAS: 49746-06-7, 50857-74-4, 5967-84-0, 75448-53-2, 8061-56-1
EC number
200-385-7
Molecular formula
C7H8N4O2
UNII
0I55128JYK
MDL number
MFCD00079619
INCI name
THEOPHYLLINE
InChIKey
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
SMILES (canonical and isomeric)
CN1C2=C(C(=O)N(C1=O)C)NC=N2

Synonyms

  • 1,3-Dimethylxanthine
  • Elixophyllin
  • Theophyllin
  • Theolair
  • Nuelin
  • Theophylline anhydrous
  • Elixophylline
  • Lanophyllin
  • Pseudotheophylline
  • Respbid
  • Solosin
  • Theocin
  • Theo-dur
  • Liquophylline
  • Optiphyllin
  • Parkophyllin
  • Theofol
  • Theograd
  • Acet-theocin
  • Slo-phyllin
  • Armophylline
  • Slo-bid
  • Doraphyllin
  • Elixicon
  • Maphylline
Show all 39 synonyms
  • Medaphyllin
  • Teofyllamin
  • Theacitin
  • Theocontin
  • Theovent
  • Uniphyllin
  • Xantivent
  • Austyn
  • Elixex
  • Teolair
  • Uniphyl
  • Accurbron
  • Aerolate III
  • Bronkodyl

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

Appearance
White, crystalline alkaloidexp.
Odour
Odorlessexp.
Taste
Bitterexp.
Melting point
274 °Cexp.
Density
G/cm³exp.
Solubility
In water, 7,360 mg/L at 25 °Cexp.
Vapour pressure
Negligibleexp.

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
180.17 g/molcalc.
Exact mass
180.0647 Dacalc.
LogP (octanol/water)
-1.04calc.
Topological polar surface area
72.68 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
0calc.
Heavy atoms
13calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.29calc.
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
Danger
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H360DMay damage the unborn child.
Precautionary statements (5)
  • P203Obtain, read and follow all safety instructions before use.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P318If exposed or concerned, get medical advice.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.
UN number
UN 1544
Transport hazard class
6.1
Packing group
III

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

Theophylline suppliers

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

All 142 suppliers
30 of 30 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

142 suppliers in 20 countries

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Theophylline 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

Veterinary medication:.

Theophylline is an old drug experiencing a renaissance owing to its beneficial antiinflammatory effects in chronic respiratory diseases, such as asthma and chronic obstructive pulmonary disease. Multiple modes of antiinflammatory action have been reported, including inhibition of the enzymes that degrade cAMP-phosphodiesterase (PDE).

Bronchodilator Agents, Phosphodiesterase Inhibitors, Purinergic P1 Receptor Antagonists, Vasodilator Agents.

Use classes: Natural products, Pharmaceuticals, Cosmetics.

Cosmetic ingredient, INCI name THEOPHYLLINE(skin conditioning - miscellaneous)

Pharmacological actions

  • Bronchodilator Agents
  • Phosphodiesterase Inhibitors
  • Purinergic P1 Receptor Antagonists
  • Vasodilator Agents

Roles

  • adenosine receptor antagonist
  • animal metabolite
  • antagonist
  • anti-asthmatic agent
  • anti-asthmatic drug
  • anti-inflammatory agent
  • bronchodilator agent
  • cardiovascular drug
  • drug metabolite
  • enzyme inhibitor
  • eukaryotic metabolite
  • fungal metabolite
  • human blood serum metabolite
  • human metabolite
  • human xenobiotic metabolite
  • immunomodulator
  • mammalian metabolite
  • metabolite
  • muscle relaxant
  • neuromuscular agent
  • pharmaceutical
  • vasodilator agent
  • xenobiotic metabolite

Functional uses

  • Humectant
  • Pharmaceutical
  • Softener and conditioner

Cosmetic functions

  • Skin conditioning - miscellaneous

Pharmacology

Theophylline anhydrous is a Methylxanthine.

How it is made

Present in tea but in too small an amount to make it an economical source. It has been made from caffeine but is produced more successfully by total synthesis.

By extraction from tea leaves, synthetically from ethyl cyanoacetate.

Regulatory status

Inventories, regulations and trade controls that list this substance

Europe

  • EU harmonised classification (CLP Annex VI)
    Index no: 613-342-00-6

Health and food

  • EU cosmetic ingredient inventory
  • EU Cosmetics Regulation Annex II, prohibited in cosmetics
    Name: Theophylline, 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, Ref no: 1710, Annex ref: II/1710
  • Active ingredient in FDA approved drug labels

United States

  • TSCA inventory (USA)
    Status: Active in US commerce

HS code and trade data

Customs classification and reported world trade statistics

Global trade

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

HS 2939.59Indicative HS code

Theophylline and aminophylline (theophylline-ethylenediamine) and their derivatives…

World exports in 2024
$56M
+6.9% vs 2023, imports $62.2M
2019 to 2024
Top exporters
  1. India * partner reported46.2%
  2. China22.9%
  3. Italy14.5%
Top importers
  1. United States10.4%
  2. Italy9.2%
  3. South Korea7.5%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Theophylline?

Theophylline is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea.

What is the CAS number of Theophylline?

The CAS registry number of Theophylline is 58-55-9. Other or deprecated CAS numbers: 49746-06-7, 50857-74-4, 5967-84-0.

What is the molecular formula and weight of Theophylline?

The molecular formula of Theophylline is C7H8N4O2 and its molar mass is 180.17 g/mol.

What is Theophylline used for?

Veterinary medication:. Theophylline is an old drug experiencing a renaissance owing to its beneficial antiinflammatory effects in chronic respiratory diseases, such as asthma and chronic obstructive pulmonary disease.

Is Theophylline hazardous?

Theophylline carries the GHS signal word "Danger". Main hazards: may damage the unborn child. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Theophylline?

Theophylline is usually classified under HS code 293959 (Theophylline and aminophylline (theophylline-ethylenediamine) and their derivatives…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Theophylline?

CompoundList lists 142 suppliers of Theophylline in United States, China, India, Germany and 16 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Theophylline in India?

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

What is the price of Theophylline?

Suppliers quote Theophylline 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 Theophylline

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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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