CAFFEINE, ANHYDROUS

PRODUCT IDENTIFICATION
CAS NO. 58-08-2

CAFFEINE

EINECS NO. 200-362-1
FORMULA C8H10N4O2
MOL WT. 194.19

H.S. CODE

 2939.30

TOXICITY

 Oral rat LD50: 192 mg/kg
SYNONYMS 1,3,7-Trimethylxanthine; 1-methyltheobromine;
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; 1,3,7-Trimethyl-2,6-dioxopurine; Methyltheobromide; 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; Caffenium; 1,3,7-Trimethylxanthine; 7-methyltheophylline; 1,3,7-trimethyl-Xanthine;
SMILES

 

CLASSIFICATION

 ALKALOID / CENTRAL NERVOUS SYSTEM STIMULANTS / METHYLATED XANTHINE /

PHYSICAL AND CHEMICAL PROPERTIES

PHYSICAL STATE white powder
MELTING POINT 238 C
BOILING POINT 178 C (sublimes)
SPECIFIC GRAVITY

1.23

SOLUBILITY IN WATER

slightly soluble

pH 6.9 (1% aqueous sol)
VAPOR DENSITY

 

AUTOIGNITION

 

NFPA RATINGS Health: 2 Flammability: 1 Reactivity: 0

REFRACTIVE INDEX

  
FLASH POINT

 

STABILITY

Stable under ordinary conditions

APPLICATIONS
Caffeine (1,3,7-trimethylxanthine) is a principle member of methylated xanthine alkaloid. Examples of structurally similar substance are theobromine (3,7-dimethylxanthine) and theophylline (1,3-Dimethylxanthine). Xanthine is a product on the pathway in the degradation of adenosine monophosphate to uric acid by the action of the xanthine oxidase enzyme. Xanthine also occurs complexed with ribose as xanthose. Methylated xanthines are used medicinally as a bronchodilator and as a vasodilator. They stimulates the heart and central nervous system, dilates bronchi and blood vessels, and causes diuresis.

Caffeine is soluble in water and alcohol. It can be obtainable from coffee, tea, yerba mate, and guarana. It acts as an natural insecticide to protect plant themselves. Caffeine is used a central nervous system stimulant, diuretic and chemosterilant agent against stored grain pests. It is also used in the treatment of shock, asthma and heart disease. It is used for cardiac irritation, as a respiratory stimulant and diuretic in veterinary medicines. Theobromine has a weaker diuretic activity than  theophylline and a different stimulant effects on the human body from caffeine. Theobromine is a mild and lasting stimulant with a mood improving effect, whereas caffeine is a powerful and immediate effect with an awareness increase. Caffeine was synthesized by methylation of theobromine but now recovered from the solvents used in the preparation of decaffeinated coffee. Theobromine was formerly used as a diuretic and in the treatment of angina pectoris and hypertension. Pentoxifylline, chemically 1-(5-oxohexyl)-3, 7-dimethylxanthine, is a drug which inhibits phosphodiesterase and affects blood rheology.


SALES SPECIFICATION

BIBLIOGRAPHY

BP93 / USP23

APPEARANCE

 white powder

ASSAY

 98.5-101.0%
CLARITY OF SOLUTION Clear
ARSENIC 3ppm max
HEAVY METALS 10ppm max
MELTING POINT 235 C min
SULFATES

500ppm max
ASH 0.1% max
LOSS ON DRYING 0.0005% max
READILY CARBONIZABLES pass
TRANSPORTATION
PACKING
25kgs in fiber drum
HAZARD CLASS 6.1 (Packing Group: III)
UN NO. 2811

MOLECULAR COMPOUNDS OF CAFFEINE

Product

CAS RN
Caffeine 58-08-2
Caffeine citrate 69-22-7
Isocaffeine 519-32-4
8-Methoxycaffeine 569-34-6
8-Ethoxycaffeine 577-66-2
1-Methylcaffeine 832-66-6
8-Mercaptocaffeine 1790-74-5
8-Propyloxycaffeine 1818-66-2
8-Mercaptoisocaffeine 2564-54-7
8-Chlorocaffeine 4921-49-7
8-Methylaminocaffeine 5422-30-0
8-(p-Aminobenzyl)caffeine 5426-89-1
8-(2-(Diethylamino)ethoxy)caffeine 5426-72-2
8-Benzylcaffeine 5426-88-0
Caffeine salicylate 5743-22-6
Caffeine monohydrobromide 5743-18-0
Caffeine benzoate 5743-17-9
Caffeine monohydrate 5743-12-4
Caffeine hydrochloride 5892-18-2
Caffeine mono(hydrogen triiodide) 5968-71-8
8-(Methylthio)caffeine 6287-54-3
8-(Ethylthio)caffeine 6287-57-6
8-Allyloxycaffeine 6287-60-1
8-(o-Chlorobenzylidene)hydrazinocaffeine 6299-72-5
8-(2-Hydroxyethylamino)caffeine 6320-10-1
8-((2-Aminoethyl)thio)caffeine hydrochloride 6493-25-0
8-((2-Aminoethyl)thio)caffeine 6493-24-9
Bis(1,3,7-trimethyl-8-xanthinyl)mercury 6937-66-2
Sodium caffeine benzoate 8000-95-1
Caffeine sodium salicylate 8002-85-5
Xanthobine 10381-82-5
6-Thiocaffeine 13182-58-6
Caffeine monohydriodide 17135-90-9
8-Caffeine-propionamide 22305-69-7
8-((2-(Dimethylamino)ethyl)thio)caffeine hydrochloride 24851-37-4
8-((3-(Dimethylamino)propyl)thio)caffeine hydrochloride 24851-39-6
8-((2-(Diethylamino)ethyl)thio)caffeine hydrochloride 24851-38-5
8-(Decylthio)caffeine 25837-26-7
Cafaminol 30924-31-3
8-Morpholinocaffeine 30958-52-2
8-Aminocaffeine 37789-28-9
1,3,7-Trimethyldihydrouric acid 43146-65-2
Fiorinal 51005-25-5
(E)-8-(3,4,5-Trimethoxystyryl)caffeine 51389-37-8
Caffeidine acid 54536-15-1 
8-((3-Aminopropyl)thio)caffeine hydrochloride 56223-59-7
8-((2-Hydroxyethyl)thio)caffeine hydrochloride 56223-60-0
8-Mercaptocaffeine hydrochloride 56223-58-6
8-((2-Hydroxypropyl)amino)caffeine 60595-61-1
8-Chloro-7-hydroxymethyltheophylline nitrite 63906-67-2
8-Chloro-7-hydroxymethyltheophylline nitrate 63906-66-1
7-Hydroxymethyltheophylline nitrate 63906-68-3
8-(2-(p-(2-(Diethylamino)ethoxy)benzylidene)hydrazino)caffeine hydrochloride 73664-53-6
Dichloroacetaldehyde-8-caffeine-hydrazone 73664-29-6
8-(Isopentylthio)caffeine 73747-35-0
8-(Prop-1-enyl)caffeine 73747-39-4
8-(Cyclopentyloxy)caffeine 73747-33-8
8-((3,4-Dihydro-2H-pyran-2-yl)oxy)caffeine 73747-34-9
8-(Cycloheptyloxy)caffeine 73747-31-6
8-((3-Methylcyclohexyl)oxy)caffeine 73747-36-1
8-((cis-4-Methylcyclohexyl)oxy)caffeine 73747-37-2
8-(Nonylthio)caffeine 73747-38-3
8-(Cyclopentylmethyl)caffeine 73747-32-7
1-Methylcaffeine 77196-81-7
8-((3-Hydroxypropyl)amino)caffeine 95073-80-6
8-((3-Methoxypropyl)amino)caffeine 95982-26-6
8-((beta-Hydroxy-alpha-methylphenethyl)amino)caffeine 106478-67-5
8-((2-Hydroxyethyl)thio)caffeine 114864-92-5
8-N-Benzylaminocaffeine 130187-58-5
8-N,N-Dibenzylaminocaffeine 130216-53-4
Propain 138230-30-5
(E)-8-(2,3,4-Trimethoxystyryl)caffeine 147700-33-2
(E)-8-(2,3-Dimethoxystyryl)caffeine 147700-17-2
8-(3-Chlorostyryl)caffeine 148589-13-3
(E)-8-(2,4-Dimethoxy-3-methylstyryl)caffeine 155271-25-3
(E)-8-(3-Bromo-4-methoxystyryl)caffeine 155271-51-5
(E)-8-(4-Methoxy-2,3-dimethylstyryl)caffeine 155271-17-3
(E)-8-(3,4-Methylenedioxystyryl)caffeine 155271-19-5
(E)-8-(2,4-Dimethoxystyryl)caffeine 155271-21-9
(E)-8-(2-Chloro-3,4-dimethoxystyryl)caffeine 155271-45-7
(E)-8-(4-Methoxy-2,5-dimethylstyryl)caffeine 155814-34-9