3-METHYLXANTHINE
3-Methylxanthine; 3,7-Dihydro-3-methyl-1H-purine-2,6-dione; 3 MX; 2,6-Dihydroxy-3-methylpurine; 3-Methyl-7H-purine-2,6-dione;

3-METHYLXANTHINE
 

PRODUCT IDENTIFICATION

CAS RN

1076-22-8

EINECS RN

214-058-1

FORMULA

 C6H6N4O2

MOLE WEIGHT

 166.14

H.S CODE

 2933.99.9700

SMILES

 c12n(c(=O)[nH]c(c1nc[nH]2)=O)C

CLASSIFICATION

Purine nucleobase

EXTRA NOTES

 Theophylline metabolite

 

PHYSICAL AND CHEMICAL PROPERTIES

PHYSICAL STATE

 yellow powder

MELTING POINT

 > 300 C

BOILING POINT

  

DENSITY

  

SOLUBILITY IN WATER

  

VAPOR DENSITY

 
pKa 8.1 (Dissociation Constant at 20 C)

log P

 -0.5 (Octanol-water)
VAPOR PRESSURE 1.25E-10 (mmHg at 25 C)
HENRY LAW CONSTANT 7.64E-13 (atm-m3/mole at 25 C)
OH RATE CONSTANT 1.87E-11 (cm3/molecule-sec at 25 C Atmospheric )

REFRACTIVE INDEX

  

FLASH POINT

 

 
STABILITY AND REACTIVITY
STABILITY Stable under normal conditions.

INCOMPATIBLE MATERIALS

 Strong oxidizing agents
DECOMPOSITION PRODUCTS

Carbon oxides, Nitrogen Oxides
POLYMERIZATION Has not been reported

NFPA RATINGS

Health Hazard: 1, Fire: 0, Reactivity Hazard: 0

 

EXTERNAL LINKS & GENERAL DESCRIPTION

Wikipedia Linking - Xanthine

Google Scholar Search

Drug Information Portal (U.S. National Library of Medicine) - 3-Methylxanthine

PubChem Compound Summary - 3-Methylxanthine

Drug Bank -  3-Methylxanthine

KEGG (Kyoto Encyclopedia of Genes and Genomes) -  3-Methylxanthine

http://www.ebi.ac.uk/chebi/ -  3-Methylxanthine

http://www.ncbi.nlm.nih.gov/ -  3-Methylxanthine

http://www.caobisco.com/
Caffeine, theobromine and theophylline are chemical compounds with closely related structures and similar pharmacological properties. They are all members of the class of compounds known as methylxanthines which are mild stimulants. They occur in many common food plants such as coffee, tea, cocoa, maté and cola. From time to time, they have been linked with a range of conditions including heart disease and high blood pressure. Some people are concerned that children may be consuming excessive amounts. As a result of this interest, a vast amount of research has been carried out, mainly on caffeine with less on theobromine. Caffeine is the compound that is consumed in the largest quantities, although intakes average only 2.4 to 4.5 mg per day in typical Europeans.

Human Metabolome Database - 3-Methylxanthine

http://www.sciencedirect.com/
The methylxanthine caffeine has many pharmacological effects, most of which can be linked to blockade of adenosine receptors, inhibition of phosphodiesterases, and augmentation of calcium-dependent release of calcium from intracellular stores. A variety of xanthines have been developed as potent and/or selective antagonists for adenosine receptors. Several xanthines have been developed that are more potent and more selective inhibitors of cyclic nucleotide phosphodiesterase than caffeine or theophylline. Caffeine remains the xanthine of choice for activation of intracellular calcium-sensitive calcium release channels although millimolar concentrations are required, which can have effects on other aspects of calcium regulation.

 

SALES SPECIFICATION

APPEARANCE

 yellow powder

ASSAY

98.0% min

 

TRANSPORT & REGULATORY INFORMATION

UN NO.

 Not regulated

HAZARD SYMBOL

 
PACKING GROUP

 

 

SAFETY INFORMATION

HAZARD OVERVIEW

  

GHS

Target Organ Effect. Target Organs: Nerves., Heart, Kidney

PICTOGRAMS

SIGNAL WORD

Warning

HAZARD STATEMENTS

H302 Harmful if swallowed

PRECAUTIONARY STATEMENTS

 

EC DIRECTIVES

 
HAZARD CODES

Xn Harmful

RISK PHRASES

22 Harmful if swallowed

SAFETY PHRASES

 22 Do not breathe dust
24/25 Avoid contact with skin and eyes

 

PACKING

 

 

PRICE INFORMATION