5439-51-0

Basic information

• Product Name: 2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purine-8-acetic acid
• Synonyms: 2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purine-8-acetic acid;Theophylline-8-acetic acid
• CAS NO: 5439-51-0
• Molecular Formula: C₉H₁₀N₄O₄
• Molecular Weight: 238.2
• Mol File: 5439-51-0.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 606.8°C at 760 mmHg
• Flash Point: 320.8°C
• Appearance: /
• Density: 1.584g/cm³
• Vapor Pressure: 1.42E-15mmHg at 25°C
• Refractive Index: 1.641
• CAS DataBase Reference: 2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purine-8-acetic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purine-8-acetic acid(5439-51-0)
• EPA Substance Registry System: 2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purine-8-acetic acid(5439-51-0)

Safety Data

• Hazardous Substances Data: 5439-51-0(Hazardous Substances Data)

Usage

Source

Found in tea leaves, coffee beans, and cocoa

Function

Bronchodilator and smooth muscle relaxant

Medical Uses

Treats asthma, COPD, and other respiratory conditions

Mechanism of Action

Relaxes muscles in the airways, increasing lung capacity

Other Effects

May affect cardiovascular and central nervous systems

Potential Properties

Anti-inflammatory and immunomodulatory

Caution

Narrow therapeutic range, can cause adverse effects and toxicity with improper monitoring.

InChI:InChI=1/C9H10N4O4/c1-12-7-6(8(16)13(2)9(12)17)10-4(11-7)3-5(14)15/h3H2,1-2H3,(H,10,11)(H,14,15)

Upstream product

• 5463-54-7 cyano-acetic acid-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylamide) 
• 7440-44-0 pyrographite 

Relevant articles and documents

Substituted theophylline salts

The present disclosure relates to a novel class of substituted theophylline salts useful as reagents in an irreversible enzyme inhibitor immunoassay for theophylline. The use of such reagents increases the sensitivity of the theophylline assay.