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1-Allyl-3,7-dimethylxanthine is a chemical compound belonging to the xanthine class, with the molecular formula C11H14N4O2. It is closely related to caffeine and theobromine and exhibits a range of pharmacological effects, including central nervous system stimulation, vasodilation, and potential anti-inflammatory and anti-cancer properties.

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  • 2530-99-6 Structure
  • Basic information

    1. Product Name: 1-Allyl-3,7-dimethylxanthine
    2. 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
    3. CAS NO:2530-99-6
    4. Molecular Formula: C10H12N4O2
    5. Molecular Weight: 220.26
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 2530-99-6.mol
  • Chemical Properties

    1. Melting Point: 147 °C
    2. Boiling Point: 361.16°C (rough estimate)
    3. Flash Point: 214.9°C
    4. Appearance: /
    5. Density: 1.2387 (rough estimate)
    6. Vapor Pressure: 1.17E-07mmHg at 25°C
    7. Refractive Index: 1.6500 (estimate)
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. PKA: 0.47±0.70(Predicted)
    11. CAS DataBase Reference: 1-Allyl-3,7-dimethylxanthine(CAS DataBase Reference)
    12. NIST Chemistry Reference: 1-Allyl-3,7-dimethylxanthine(2530-99-6)
    13. EPA Substance Registry System: 1-Allyl-3,7-dimethylxanthine(2530-99-6)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 2530-99-6(Hazardous Substances Data)

2530-99-6 Usage

Uses

Used in Pharmaceutical Industry:
1-Allyl-3,7-dimethylxanthine is used as a central nervous system stimulant for increasing alertness and improving cognitive function, similar to the effects of caffeine.
Used in Cardiovascular Applications:
As a vasodilator, 1-Allyl-3,7-dimethylxanthine is used in the treatment of cardiovascular disorders to improve blood flow and reduce strain on the heart.
Used in Respiratory Treatment:
1-Allyl-3,7-dimethylxanthine is used in the treatment of respiratory diseases, potentially aiding in the management of conditions such as asthma or chronic obstructive pulmonary disease (COPD) by relaxing the airways and improving breathing.
Used in Anti-inflammatory Applications:
Due to its potential anti-inflammatory properties, 1-Allyl-3,7-dimethylxanthine may be used in the development of treatments for inflammatory conditions, helping to reduce inflammation and alleviate symptoms.
Used in Oncology Research:
1-Allyl-3,7-dimethylxanthine is studied for its potential anti-cancer properties, with ongoing research exploring its use in the development of cancer therapies and its effects on various types of cancer cells.

Check Digit Verification of cas no

The CAS Registry Mumber 2530-99-6 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 2,5,3 and 0 respectively; the second part has 2 digits, 9 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 2530-99:
(6*2)+(5*5)+(4*3)+(3*0)+(2*9)+(1*9)=76
76 % 10 = 6
So 2530-99-6 is a valid CAS Registry Number.
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

2530-99-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name 3,7-dimethyl-1-prop-2-enylpurine-2,6-dione

1.2 Other means of identification

Product number -
Other names 1-allyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:2530-99-6 SDS

2530-99-6Relevant articles and documents

Reaction of 1-Allyl(methallyl)theobromine with Halogens

Petrova, K. Yu.,Kim,Eltsov,Eremenko

, p. 697 - 700 (2019)

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.

Design, synthesis, antiviral, and cytostatic evaluation of novel isoxazolidine analogs of homonucleotides

Lysakowska, Magdalena,Balzarini, Jan,Piotrowska, Dorota G.

, p. 341 - 353 (2014/05/20)

Moderate diastereoselectivities (d.e. 2-62%) of isoxazolidine homonucleotides were observed for cycloadditions between N-methyl-C- (diethoxyphosphoryl)nitrone and N-allyl nucleobases, with trans-isoxazolidines predominating. The stereochemistry of the substituted isoxazolidines was established based on 2D NOE experiments performed for uracil-containing cycloadducts. The cis- and trans-isoxazolidine phosphonates obtained herein were evaluated in vitro for activity against a broad range of DNA and RNA viruses. None of the compounds were endowed with antiviral activity at subtoxic concentrations, but some of them were found to inhibit the proliferation of L1210 cells with IC50 values in the range of 33-100 μM.

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

Lo, Hung-Kun,Luo, Fen-Tair

experimental part, p. 394 - 398 (2012/08/08)

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.

Photochemistry synthesis. Part 1: Syntheses of xanthine derivatives by photolysis of 1-(5′-oxohexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione (pentoxifylline): an ambident chromophore

Han, Ze,Bonnet, Susan L.,van der Westhuizen, Jan H.

, p. 2619 - 2625 (2008/09/19)

We investigated the use of photochemistry to make novel derivatives of pentoxifylline. Under conditions that favour singlet excited states, we obtained 1-allyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione, (R*,R*)-(±)-1-{[2-hydroxy-2-methylcyclobutyl]methyl}-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione and 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione. Naphthalene or molecular oxygen increases the yields and triplet sensitisers (acetophenone, benzophenone and acetone) decrease the yields. Efficient intramolecular triplet energy transfer from the carbonyl to the xanthine moiety allows the carbonyl moiety to react from a singlet excited state only. In solvents with an α-hydroxyalkyl hydrogen under conditions that favour triplet excited states, we obtained 8-substituted pentoxifylline derivatives: 8-(1-hydroxy-1-methylethyl)-3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione in isopropanol, 8-(1-hydroxymethyl)-3,7-dimethyl-1-(5-oxo-hexyl)-3,7-dihydro-1H-purine-2,6-dione in methanol and 8-(1-hydroxyethyl)-3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione in ethanol. The xanthine moiety reacts from a triplet state via a radical mechanism and yields are considerably improved by the addition of catalytic amounts of di-tert-butyl peroxide.

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

Madyastha,Sridhar

, p. 677 - 680 (2007/10/03)

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.

Olefin substituted long chain compounds

-

, (2008/06/13)

There is disclosed an olefin-substituted compound having the formula:R--(core moiety),wherein R is a straignt chain hydrocarbon having at least one double bond and a carbon chain length of from about 6 to about 18 carbon atoms, wherein multiple double bonds are separated from each other by at least three carbon atoms, wherein the closest double bond to the core moiety is at least five carbon atoms from the core moiety, and wherein the hydrocarbon chain may be substituted by a hydroxyl, halo, keto or dimethylanimo group and/or interrupted by an oxygen atom and salts thereof and pharmaceutical compositions thereof.

Analogue of Coffeine and Theophylline: Effect of Structural Alterations on Affinity at Adenosine Receptors

Daly, J. W.,Padgett, W. L.,Shamim, M. T.

, p. 1305 - 1308 (2007/10/02)

A variety of analogues of caffeine and theophylline in which the 1-, 3-, and 7-methyl substituents have been replaced with n-propyl, allyl, propargyl, and isobutyl and, in few cases with chloroethyl, hydroxyethyl, or benzyl were assessed for potency and s

2,6-Dialkoxy-7-methylpurines

Kowalska, Alicja,Maslankiewicz, Andrzej,Syrek, Barbara,Cieplinski, Piotr

, p. 341 - 352 (2007/10/02)

The preparation of unsymmetrical 2,6-dialkoxy-7-methylpurines (2), and 2-alkoxy-1,7-dialkyl-6-oxo-1,6-dihydropurines (5) is described.In contrast to 1 and 2, a facile thermal lactim-lactam rearrangement from hypoxanthines 5 and 7 into xanthines 6 was observed. - Keywords: Nucleophilic heteroaromatic substitution; thermal lactim-lactam rearrangement; Sigmatropic shifts; Dialkoxy-7H-purines; Dialkyl-1H(or 3H),7H-hypoxanthines; Trialkyl-7H-xanthines

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