2530-99-6

Basic information

• Product Name: 1-Allyl-3,7-dimethylxanthine
• Synonyms: 1-Allyl-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione;1-Allyl-3,7-dimethylxanthine;1-Allyltheobromine;3,7-Dihydro-3,7-dimethyl-1-(2-propenyl)-1H-purine-2,6-dione
• CAS NO: 2530-99-6
• Molecular Formula: C₁₀H₁₂N₄O₂
• Molecular Weight: 220.26
• Mol File: 2530-99-6.mol
• Article Data: 8

Chemical Properties

• Melting Point: 147 °C
• Boiling Point: 361.16°C (rough estimate)
• Flash Point: 214.9°C
• Appearance: /
• Density: 1.2387 (rough estimate)
• Vapor Pressure: 1.17E-07mmHg at 25°C
• Refractive Index: 1.6500 (estimate)
• PKA: 0.47±0.70(Predicted)
• CAS DataBase Reference: 1-Allyl-3,7-dimethylxanthine(CAS DataBase Reference)
• NIST Chemistry Reference: 1-Allyl-3,7-dimethylxanthine(2530-99-6)
• EPA Substance Registry System: 1-Allyl-3,7-dimethylxanthine(2530-99-6)

Safety Data

• Hazardous Substances Data: 2530-99-6(Hazardous Substances Data)

Usage

General Description

1-Allyl-3,7-dimethylxanthine is a chemical compound with the molecular formula C11H14N4O2. It is a member of the xanthine class of compounds and is closely related to caffeine and theobromine. 1-Allyl-3,7-dimethylxanthine is a central nervous system stimulant and is known to have similar effects to caffeine, such as increased alertness and improved cognitive function. It is also used as a vasodilator and has potential applications in the treatment of respiratory diseases and cardiovascular disorders. Additionally, it has been studied for its potential anti-inflammatory and anti-cancer properties. Overall, 1-Allyl-3,7-dimethylxanthine is a compound with diverse potential pharmacological effects and is an area of ongoing research and development.

InChI:InChI=1/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3

Upstream product

• 83-67-0 theobromine / 
• 556-56-9 allyl iodid 
• 97184-80-0 2-methoxy-7-methyl-6-(2-propenyloxy)-7H-purine 
• 67-56-1 methanol 
• 6493-05-6 pentoxyphylline 
• 67-63-0 isopropyl alcohol 
• 97202-78-3 2-chloro-6-ethoxy-7-methylpurine 
• 97184-74-2 2,6-dimethoxy-7-methyl-purine 
• 2273-93-0 2,6-dichloro-7-methylpurine 
• 106-95-6 allyl bromide 

Downstream Products

• 1161823-24-0 1-allyl-3,7-dimethyl-8-(p-tolyl)-xanthine 
• 900896-06-2 C₁₇H₁₆BrN₅O₃ 
• 900289-13-6 C₁₇H₁₆ClN₅O₃ 
• 906262-02-0 C₁₉H₂₂N₆O₃ 
• 900901-17-9 C₁₇H₁₇N₅O₃ 
• 900277-96-5 C₁₉H₂₁N₅O₅ 
• 900890-59-7 C₁₇H₁₅Cl₂N₅O₃ 
• 63906-63-8 3,7-Dimethyl-1-propylxanthine 
• 50-39-5 Vascopil 

Relevant articles and documents

Reaction of 1-Allyl(methallyl)theobromine with Halogens

The reactions of bromine and iodine with 1-allyltheobromine and 1-methallyltheobromine were studied. Depending on the nature of the halogen and the initial theobromine, the reaction can lead to the formation of the adducts at the double bond, oxazolopurines or complex compounds.

Synthesis of PS-supported NHC-Pd catalyst derived from theobromine and its applications in Suzuki-Miyaura reaction

The synthesis of the PS-supported bis-NHC-palladium catalyst simply prepared from theobromine in four steps was reported. The air-stable PS-supported bis-NHC-Pd catalyst can be used as a good catalyst in running Suzuki-Miyaura cross-coupling reaction.

Highly efficient C-8 oxidation of substituted xanthines with substitution at the 1-, 3-, and 7- Positions using biocatalysts

A bacterial consortium consisting of strains belonging to the genus Klebsiella and Rhodococcus quantitatively converts 1-, 3- and 7-substituted xanthines to their respective 8-oxo compounds.