Theophylline

Also known as: 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione, 1,3-Dimethylpurine-2,6(1H,3H)-dione, 1,3-Dimethylxanthine, 1,3-dimethyl-xanthin, 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-1h-purine-6-dione, 3h)-dione,1,3-dimethyl-purine-6(1h, 6-dione,3,7-dihydro-1,3-dimethyl-1H-Purine-2, Acet-theocin, Adisne, Aerolate, Afonilum, Anhydrous Theophylline, Bilordyl, Bronchoretard, Cetraphylline, Diffumal, Diphyllin (VAN), Duraphyllin

Theophylline (CAS 58-55-9) is a compound in the Organic Bases category listed in the Jingsj chemical database. It has the molecular formula C7H8N4O2 and a molecular weight of 180.164 g/mol. Key properties include a melting point of 271-273 °C, a boiling point of 454.1±37.0 °C at 760 mmHg, a density of 1.5±0.1 g/cm3 and a flash point of 228.4±26.5 °C. It is classified under GHS with signal word Danger and hazard statements H301 — Toxic if swallowed. No supplier offers are currently listed; request a quote. Record last updated Aug 21, 2026.

CAS No.: 58-55-9
Jingsj CID: J-32929-5
Molecular Formula: C₇H₈N₄O₂
Molecular Weight: 180.164 g/mol
Category: Organic Bases
Last updated: 8/21/2026

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Physicochemical Properties

Melting Point	271-273 °C
Boiling Point	454.1±37.0 °C at 760 mmHg
Density	1.5±0.1 g/cm3
Flash Point	228.4±26.5 °C
Exact Mass	180.064728
PSA	72.68000
LogP	-0.17
Vapor Pressure	0.0±1.1 mmHg at 25°C
Refractive Index	1.620
Stability	Stable. Incompatible with strong oxidizing agents.
Additional Property	8.3 g/L (20 ºC)

GHS Safety & Compliance

Acute ToxicitySignal word: Danger

H301 — Toxic if swallowed

Activity & Biological Data

Target	Human Endogenous Metabolite
Additional Information	[1]. Deree J, et al. Insights into the regulation of TNF-alpha production in human mononuclear cells: the effects of non-specific phosphodiesterase inhibition. Clinics (Sao Paulo). 2008 Jun;63(3):321-8. [2]. Marques LJ, et al. Pentoxifylline inhibits TNF-alpha production from human alveolar macrophages. Am J Respir Crit Care Med. 1999 Feb;159(2):508-11. [3]. Daly JW, et al. Adenosine receptors: development of selective agonists and antagonists. Prog Clin Biol Res. 1987;230:41-63.

Target

Human Endogenous Metabolite

Additional Information

[1]. Deree J, et al. Insights into the regulation of TNF-alpha production in human mononuclear cells: the effects of non-specific phosphodiesterase inhibition. Clinics (Sao Paulo). 2008 Jun;63(3):321-8. [2]. Marques LJ, et al. Pentoxifylline inhibits TNF-alpha production from human alveolar macrophages. Am J Respir Crit Care Med. 1999 Feb;159(2):508-11. [3]. Daly JW, et al. Adenosine receptors: development of selective agonists and antagonists. Prog Clin Biol Res. 1987;230:41-63.

Customs & Trade Information

HS Code	2939590000

Frequently Asked Questions

What is the CAS number of Theophylline?

The CAS number of Theophylline is 58-55-9.

What are the molecular formula and molecular weight of Theophylline?

Theophylline has molecular formula C7H8N4O2 and molecular weight 180.164 g/mol.

Is Theophylline hazardous?

Theophylline has GHS signal word Danger and hazard statements H301 — Toxic if swallowed.

What are the upstream and downstream products of Theophylline?

For Theophylline, Upstream Products: methyl formate, 7-Aminotheophylline; Downstream Products: Ammonia, Urea, Aminophylline.

Data compiled from public chemical databases such as PubChem and supplier catalogs; supplier offers are provided by suppliers.

Last updated: 8/21/2026

How to cite: Jingsj. "Theophylline (CAS 58-55-9)". Jingsj Chemical Database. https://www.jingsj.com/compound/J-32929-5 (accessed 2026-11-06).

Data for reference only; verify product details with suppliers before purchase.