830-65-9

Basic information

• Product Name: 1H-Purine-2,6-dione, 3,9-dihydro-1,3,8-trimethyl-
• Synonyms: 1H-Purine-2,6-dione, 3,9-dihydro-1,3,8-trimethyl-;3,7-Dihydro-1,3,8-trimethyl-1H-purine-2,6-dione;8-Methyltheophyline;8-Methyltheophylline;1,3,8-TriMethyl-1H-purine-2,6(3H,7H)-dione
• CAS NO: 830-65-9
• Molecular Formula: C₈H₁₀N₄O₂
• Molecular Weight: 194.1906
• Mol File: 830-65-9.mol
• Article Data: 7

Chemical Properties

• Boiling Point: 464.9 °C at 760 mmHg
• Flash Point: 234.9 °C
• Appearance: /
• Density: 1.395 g/cm³
• Vapor Pressure: 8.07E-09mmHg at 25°C
• Refractive Index: 1.605
• CAS DataBase Reference: 1H-Purine-2,6-dione, 3,9-dihydro-1,3,8-trimethyl-(CAS DataBase Reference)
• NIST Chemistry Reference: 1H-Purine-2,6-dione, 3,9-dihydro-1,3,8-trimethyl-(830-65-9)
• EPA Substance Registry System: 1H-Purine-2,6-dione, 3,9-dihydro-1,3,8-trimethyl-(830-65-9)

Safety Data

• Hazardous Substances Data: 830-65-9(Hazardous Substances Data)

Usage

General Description

1H-Purine-2,6-dione, 3,9-dihydro-1,3,8-trimethyl- is a chemical compound with the molecular formula C9H12N4O2. It is a derivative of purine, a heterocyclic aromatic organic compound, and is also known as caffeine. Caffeine is a central nervous system stimulant and is commonly found in coffee, tea, and energy drinks. It acts as a psychoactive drug, enhancing alertness and reducing drowsiness. In addition to its stimulant effects, caffeine also has diuretic properties and can increase heart rate. It is widely consumed by people around the world and is considered to be relatively safe in moderate amounts, but excessive consumption can lead to negative health effects such as anxiety, insomnia, and increased risk of heart disease.

InChI:InChI=1/C8H10N4O2/c1-4-9-5-6(10-4)11(2)8(14)12(3)7(5)13/h1-3H3,(H,9,10)

Upstream product

• 944-73-0 1,3-dimethyluric acid 
• 108-24-7 acetic anhydride 
• 5770-43-4 6-ethylamino-1,3-dimethyl-1H-pyrimidine-2,4-dione 
• 2614-42-8 7-methoxy-1,3-dimethyl-1H-pteridine-2,4-dione 
• 7033-39-8 5-bromo-1,3-dimethyluracil 
• 124-42-5 acetamidine hydrochloride 
• 870-73-5 ethyl dithioacetate 
• 10184-42-6 5-acetylamino-6-amino-1-methyl-1H-pyrimidine-2,4-dione 
• 5440-00-6 4,5-Diamino-1,3-dimethyluracil 
• 623-11-0 1-methyl-4-nitrosobenzene 
• 64589-42-0 5,6-diacetylamino-1,3-dimethyluracil 
• 10184-41-5 5-acetylamino-6-amino-1,3-dimethyl-1H-pyrimidine-2,4-dione 
• 110-86-1 pyridine 

Downstream Products

• 156664-03-8 7-isobutyl-1,3,8-trimethylxanthine 
• 36748-66-0 8-methyl-7-phenyltheophylline 
• 115724-85-1 7-amino-8-methyltheophylline 

Relevant articles and documents

Cu-Catalyzed C-H Activation Reaction: One-Pot Direct Synthesis of Xanthine and Uric Acid Derivatives from 5-Bromouracil

A one-pot direct synthesis of xanthine and uric acid derivates is reported. This simple yet efficient methodology illustrates concurrent formation of two C-N bonds using CuBr 2as catalyst and one of those C-N bonds is formed by uracil C6-H bond activation.

Direct N9-arylation of purines with aryl halides

An efficient method for N-arylation of purines is reported. The N-arylation is catalysed by Cu(i) and 4,7-bis(2-hydroxyethylamino)-1,10-phenanthroline (BHPhen) in aqueous DMF or ethanol. The reaction generally proceeds with high selectivity for the N

2-β-D-RIBOFURANOSYLBENZOXAZOLE FROM 2,5-ANHYDRO-D-ALLONOIMIDATE, AND 1,3-DIMETHYL-8-β-D-RIBOFURANOSYLXANTHINE FROM 2,5-ANHYDRO-D-ALLONO-THIOIMIDATES AND -DITHIOATES

The ability of imidates, thioimidates, and dithioates to react with o-aminophenol (2) and 5,6-diamino-1,3-dimethyluracil (6) was studied, using nonsaccharide model compounds, as well as saccharide derivatives.All of the model compounds gave 2-methylbenzoxazole, but only ethyl dithioacetate gave a purine derivative with 6.Methyl 2,5-anhydro-D-allonoimidate hydrochloride reacted with 2 to yield 2-β-D-ribofuranosylbenzoxazole, but failed to react with compound 6.On reaction with compound 6 such fully acylated thioimidates as ethyl and benzyl 2,5-anhydrotri-O-benzoyl- or tri-O-p-toluoyl-D-allonothioimidate hydrochloride yielded amidines that underwent aromatization of the furanose ring.Such monoacylated thioimidates as ethyl or benzyl 2,5-anhydro-6-O-benzoyl-D-allonothioimidate hydrochloride yielded, with compound 6, 8-(5-O-benzoyl-β-D-ribofuranosyl)-1,3-dimethylxanthine, without aromatization.Such dithioates as benzyl 2,5-anhydro-6-O-benzoyl-D-allonodithioate and ethyl 2,5-anhydrotri-O-benzoyl-D-allonodithioate were obtained by treating the corresponding thioimidate with H2S in pyridine.With compound 6, the first yielded 8-(5-O-benzoyl-β-D-ribofuranosyl)-1,3-dimethylxanthine, which afforded the free C-nucleoside 1,3-dimethyl-8-β-D-ribofuranosylxanthine on treatment with methanolic ammonia.