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58-08-2

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Product FOB Price Min.Order Supply Ability Supplier
Caffeine, 99% 58-08-2
Cas No: 58-08-2
No Data No Data No Data Hunan Russell Chemicals Technology Co.,Ltd Contact Supplier
Natural Caffeine
Cas No: 58-08-2
No Data 25 Kilogram Metric Ton/Day Anhui Redstar Pharmaceutical Corp., Ltd Contact Supplier

58-08-2 Usage

General Description

Odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless.

Definition

ChEBI: A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee.

Purification Methods

Caffeine crystallises from water or absolute EtOH. [Beilstein 26 III/IV 2338.]

Reactivity Profile

Caffeine may be hygroscopic. Aqueous solutions (1.12 mg/mL) are stable for three weeks at 41° F if protected from light. In normal room lighting and at room temperature, solutions are stable for 3 days. Solutions of Caffeine in water, DMSO, 95% ethanol or acetone should be stable for 24 hours under normal lab conditions. REACTIVITY: Caffeine may react with strong oxidizing agents. Caffeine is also incompatible with iodine, silver salts and tannins. Caffeine is a very weak base. Caffeine is decomposed by strong solutions of caustic alkalis.

Fire Hazard

Flash point data for Caffeine are not available; however, Caffeine is probably combustible.

Uses

CNS stimulant respiratory stimulant;adenosine receptors antagonist

Brand name

NoDoz Caplets and Chewable Tablets (Bristol-Myers Products).

Air & Water Reactions

Efflorescent in air. Water soluble.

Uses

Caffeine is a bitter, white crystalline xanthine alkaloid that acts as a stimulant drug and a reversible acetylcholinesterase inhibitor. Caffeine is found in varying quantities in the seeds, leaves, and fruit of some plants, where it acts as a natural pesticide that paralyzes and kills certain insects feeding on the plants. In humans, caffeine acts as a central nervous system stimulant, temporarily warding off drowsiness and restoring alertness. Caffeine is a cardiac and respiratory stimulant; diuretic. Caffeine is toxic at sufficiently high doses.

Biological Activity

Central nervous system stimulant. Antagonist at A 1 and A 2A adenosine receptors and inhibitor of cyclic nucleotide phosphodiesterases. Mobilises calcium from intracellular stores and inhibits benzodiazepine binding to GABA receptors.

Chemical Properties

white to light yellow crystal powder
InChI:InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

58-08-2SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 18, 2017

Revision Date: Aug 18, 2017

1.Identification

1.1 GHS Product identifier

Product name caffeine

1.2 Other means of identification

Product number -
Other names 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
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:58-08-2 SDS

58-08-2Synthetic route

methyl bromide
74-83-9

methyl bromide

xanthin
69-89-6

xanthin

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With solution aqueuse d'hydroxide de sodium; tetrabutylammomium bromide In dichloromethane 1)room temp. 12h 2)reflux 3h;100%
2,6-dimethoxy-7,9-dimethylpurinium iodide

2,6-dimethoxy-7,9-dimethylpurinium iodide

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
In xylene at 140℃; for 0.75h; Rearrangement;100%
theophylline sodium salt
3485-82-3

theophylline sodium salt

carbonic acid dimethyl ester
616-38-6

carbonic acid dimethyl ester

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In water; ethylene glycol at 135℃; for 4h; Autoclave; Green chemistry;98.4%
With PEG 400 In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 12h; Solvent; Concentration; Temperature; Reagent/catalyst;94.9%
With NaY (Y-type sodium zeolite catalyst); turkey red oil In water for 5h; Reflux;
methyl bromide
74-83-9

methyl bromide

theophylline
58-55-9

theophylline

A

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

B

3-benzyladenine
7280-81-1

3-benzyladenine

Conditions
ConditionsYield
With solution aqueuse d'hydroxide de sodium; tetrabutylammomium bromide In dichloromethane 1)20 deg C, 12h 2)40 deg C, 3h;A 98%
B n/a
Methyl formate
107-31-3

Methyl formate

1,3-Dimethylxanthine potassium salt
57533-87-6

1,3-Dimethylxanthine potassium salt

A

theophylline
58-55-9

theophylline

B

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
In methanolA 97.5%
B n/a
methanol
67-56-1

methanol

1,3-Dimethylxanthine potassium salt
57533-87-6

1,3-Dimethylxanthine potassium salt

A

Methyl formate
107-31-3

Methyl formate

B

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With carbon monoxide at 140℃; under 37503 Torr; for 20h;A n/a
B 97%
theophylline
58-55-9

theophylline

methyl iodide
74-88-4

methyl iodide

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With sodium hydride In dimethyl sulfoxide for 0.75h;95%
With sodium hydride In dimethyl sulfoxide at 20℃; for 24h; Reagent/catalyst;90%
methyl bromide
74-83-9

methyl bromide

theobromine /
83-67-0

theobromine /

A

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

B

3-benzyladenine
7280-81-1

3-benzyladenine

Conditions
ConditionsYield
With solution aqueuse d'hydroxide de sodium; tetrabutylammomium bromide In dichloromethane 1)20 deg C, 12h 2)40 deg C, 3h;A 94%
B n/a
3-methylxanthine
1076-22-8

3-methylxanthine

dimethyl sulfate
77-78-1

dimethyl sulfate

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With tetramethyl ammoniumhydroxide; potassium carbonate In methanol; water at 65 - 70℃;92.5%
theobromine /
83-67-0

theobromine /

dimethyl sulfate
77-78-1

dimethyl sulfate

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
potassium fluoride on basic alumina In acetonitrile for 24h; Ambient temperature;92%
With sodium hydroxide
theophylline
58-55-9

theophylline

carbonic acid dimethyl ester
616-38-6

carbonic acid dimethyl ester

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With cetyltrimethylammonium bromide; N-ethyl-N,N-diisopropylamine In toluene at 140℃; for 9h; Solvent; Concentration; Reagent/catalyst; Temperature;90.7%
With 18-crown-6 ether In N,N-dimethyl-formamide at 90℃; for 12h;67%
With DABCO-NaY (1:1 DABCO Y-type sodium zeolite catalyst); turkey red oil In water for 5h; Reagent/catalyst; Reflux;
theophylline
58-55-9

theophylline

methyl iodide
74-88-4

methyl iodide

A

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

B

3-benzyladenine
7280-81-1

3-benzyladenine

Conditions
ConditionsYield
With solution aqueuse d'hydroxide de sodium; tetrabutylammomium bromide In dichloromethane 1)20 deg C, 12h 2)40 deg C, 3h;A 90%
B n/a
theophylline
58-55-9

theophylline

dimethyl sulfate
77-78-1

dimethyl sulfate

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
potassium fluoride on basic alumina In acetonitrile for 24h; Ambient temperature;88%
With sodium hydroxide
With sodium hydroxide
With potassium hydroxide; Aliquat 336 1.) 20 deg C, 2 h, 2.) 1 h; Yield given. Multistep reaction;
theophylline
58-55-9

theophylline

diphenylmethylsulfonium tetrafluoroborate
10504-60-6

diphenylmethylsulfonium tetrafluoroborate

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With potassium hydroxide In water; N,N-dimethyl-formamide at 20℃; for 3h;88%
Trimethylsulfonium Fluoride
353-39-9

Trimethylsulfonium Fluoride

Theophylline
58-55-9

Theophylline

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 100℃; for 1h;86%
xanthin
69-89-6

xanthin

N,N'-dicyclohexyl-O-methyl isourea
6257-10-9

N,N'-dicyclohexyl-O-methyl isourea

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 100℃; for 48h;85%
theophylline
58-55-9

theophylline

acetic acid
64-19-7

acetic acid

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With copper(I) thiophene-2-carboxylate; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(5-methyl-2-(4-fluorophenyl)pyridine(-1H))-iridium(III) hexafluorophosphate; N,N,N′,N′-tetramethyl-N″-tert-butylguanidine; bathophenanthroline; iodomesitylene diacetate In 1,4-dioxane at 20℃; for 1h; Inert atmosphere; Irradiation; regioselective reaction;82%
4--1-methyl-5-methylaminocarbonylimidazole
107605-83-4

4--1-methyl-5-methylaminocarbonylimidazole

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With sodium hydride In ethanol for 1.5h; Heating;81%
theobromine /
83-67-0

theobromine /

carbonic acid dimethyl ester
616-38-6

carbonic acid dimethyl ester

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With 18-crown-6 ether In N,N-dimethyl-formamide at 90℃; for 12h;78%
1-methyl-9-aminoxanthine potassium salt
113613-79-9

1-methyl-9-aminoxanthine potassium salt

methyl iodide
74-88-4

methyl iodide

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 100℃; for 3h;76%
carbonic acid dimethyl ester
616-38-6

carbonic acid dimethyl ester

xanthin
69-89-6

xanthin

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With 18-crown-6 ether In N,N-dimethyl-formamide at 90℃; for 12h;74%
8-bromocaffeine
10381-82-5

8-bromocaffeine

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With copper In N,N-dimethyl-formamide for 2h; Heating;72%
1-methyl-9-aminoxanthine
113613-76-6

1-methyl-9-aminoxanthine

methyl iodide
74-88-4

methyl iodide

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 100℃; for 1h;71%
4-(N-trichloroacetyl-N-methylamino)-1-methyl-5-methylaminocarbonylimidazole
107605-87-8

4-(N-trichloroacetyl-N-methylamino)-1-methyl-5-methylaminocarbonylimidazole

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With sodium hydride In ethanol for 2h; Heating;66%
7-(2-hydroxyethyl)theophylline
519-37-9

7-(2-hydroxyethyl)theophylline

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With cerium(III) chloride; 9,10-diphenylanthracene; 1,2-bis(2,4,6-triisopropylphenyl)disulfane; tetrabutyl-ammonium chloride In acetonitrile for 168h; Irradiation; Inert atmosphere;63%
dimethyl sulfate
77-78-1

dimethyl sulfate

xanthin
69-89-6

xanthin

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
potassium fluoride on basic alumina In acetonitrile for 24h; Ambient temperature;61%
With alkaline solution
With sodium hydroxide
theobromine /
83-67-0

theobromine /

methyl iodide
74-88-4

methyl iodide

A

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

B

3-benzyladenine
7280-81-1

3-benzyladenine

Conditions
ConditionsYield
With solution aqueuse d'hydroxide de sodium; tetrabutylammomium bromide In dichloromethane 1)20 deg C, 12h 2)40 deg C, 3h;A 56%
B n/a
1,3,7,9-tetramethylxanthinium methyl sulfate
18623-34-2

1,3,7,9-tetramethylxanthinium methyl sulfate

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
at 260℃; for 15h;25%
theophylline
58-55-9

theophylline

methyl p-toluene sulfonate
80-48-8

methyl p-toluene sulfonate

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Conditions
ConditionsYield
With sodium hydroxide
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

8-chlorocaffeine
4921-49-7

8-chlorocaffeine

Conditions
ConditionsYield
With chlorine In chloroform100%
With chlorine In chloroform at 50℃; for 2h;100%
With trichloroisocyanuric acid; brilliant green carbocation In acetonitrile at 20℃; for 2h; Irradiation; regioselective reaction;78%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

8-bromocaffeine
10381-82-5

8-bromocaffeine

Conditions
ConditionsYield
With N-Bromosuccinimide In dichloromethane; water for 120h;100%
With N-Bromosuccinimide In dichloromethane; water for 120h;99%
With N-Bromosuccinimide In dichloromethane; water for 120h;99%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

8-deuterio-1,3,7-trimethylxanthine

8-deuterio-1,3,7-trimethylxanthine

Conditions
ConditionsYield
With [(N,N’-bis(1R,2R,3R,5S)-(−)-isopinocampheyl-1,2-ethanediimine-radical)NiI(μ2-H)]2; deuterium In tetrahydrofuran at -196 - 45℃; under 760.051 Torr; for 24h; Sealed tube;100%
With deuteromethanol; silver carbonate; johnphos In dichloromethane at 50 - 80℃;98%
With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; deuterium In tetrahydrofuran at 55℃; under 750.075 Torr; for 22h; Inert atmosphere;92%
With palladium 10% on activated carbon; hydrogen; water-d2 at 90℃; for 1.5h;86.9%
With water-d2 at 150℃; for 0.25h; Microwave irradiation;
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

para-chlorotoluene
106-43-4

para-chlorotoluene

1,3,7-trimethyl-8-(4-methylphenyl)-1H-purine-3,7-dihydro-2,6-dione

1,3,7-trimethyl-8-(4-methylphenyl)-1H-purine-3,7-dihydro-2,6-dione

Conditions
ConditionsYield
With palladium diacetate; caesium carbonate; tricyclohexylphosphine tetrafluoroborate In toluene at 20 - 130℃; for 24h; Inert atmosphere;99%
With potassium phosphate; palladium diacetate In 1-methyl-pyrrolidin-2-one at 125℃; for 24h;86%
1-bromo-4-methoxy-benzene
104-92-7

1-bromo-4-methoxy-benzene

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

1,3,7-trimethyl-8-(p-methoxyphenyl)-xanthine
439927-43-2

1,3,7-trimethyl-8-(p-methoxyphenyl)-xanthine

Conditions
ConditionsYield
With potassium phosphate; palladium diacetate; Trimethylacetic acid In N,N-dimethyl-formamide at 20 - 120℃; for 7.16667h; Inert atmosphere;99%
With potassium phosphate; copper(l) iodide; 1,10-Phenanthroline In 5,5-dimethyl-1,3-cyclohexadiene; N,N-dimethyl-formamide at 20 - 140℃; for 36.1667h; Inert atmosphere; regioselective reaction;98%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

diphenyl acetylene
501-65-5

diphenyl acetylene

(E)-8-(1,2-Diphenylethenyl)-3,7-dihydro-1,3,7-trimethyl-1H-purin-2,6-dion
99765-12-5

(E)-8-(1,2-Diphenylethenyl)-3,7-dihydro-1,3,7-trimethyl-1H-purin-2,6-dion

Conditions
ConditionsYield
With chloro(1,5-cyclooctadiene)rhodium(I) dimer; cesium acetate; 1,2-bis-(diphenylphosphino)ethane In toluene at 120℃; for 24h; Sealed vial; optical yield given as %de; stereoselective reaction;99%
With bis(dibenzylideneacetone)-palladium(0); tricyclohexylphosphine; Trimethylacetic acid In N,N-dimethyl acetamide at 130℃; for 14h; Inert atmosphere; Glovebox; stereoselective reaction;69%
tert-butyl N-(thiophen-2-ylmethyl)carbamate
401485-19-6

tert-butyl N-(thiophen-2-ylmethyl)carbamate

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

tert-butyl N-((5-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl) thiophen-2-yl)methyl)carbamate
1403938-43-1

tert-butyl N-((5-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl) thiophen-2-yl)methyl)carbamate

Conditions
ConditionsYield
With pyridine; palladium diacetate; copper(II) acetate monohydrate; copper(l) chloride In 1,4-dioxane at 120℃; for 20h; Schlenk technique; Inert atmosphere;99%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

2-iodonaphthalene
612-55-5

2-iodonaphthalene

1,3,7-trimethyl-8-(naphthalen-2-yl)-xanthine
1257390-78-5

1,3,7-trimethyl-8-(naphthalen-2-yl)-xanthine

Conditions
ConditionsYield
With (1-(2-(tert-butylamino)ethyl)-3-mesityl-2,3-dihydro-1H-imidazol-2-yl)copper(I) iodide; lithium tert-butoxide In N,N-dimethyl-formamide at 140℃; for 8h; Glovebox;99%
NH-pyrazole
288-13-1

NH-pyrazole

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

1,3,7-trimethyl-4,5,8-tri(1H-pyrazol-1-yl)-3,4,5,7-tetrahydro-1H-purine-2,6-dione

1,3,7-trimethyl-4,5,8-tri(1H-pyrazol-1-yl)-3,4,5,7-tetrahydro-1H-purine-2,6-dione

Conditions
ConditionsYield
With tetrabutylammonium tetrafluoroborate In acetonitrile at 45℃; for 10h; Temperature; Inert atmosphere; Electrochemical reaction; Green chemistry; diastereoselective reaction;99%
4-bromo-1H-pyrazole
2075-45-8

4-bromo-1H-pyrazole

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

4,5,8-tris(4-bromo-1H-pyrazol-1-yl)-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione

4,5,8-tris(4-bromo-1H-pyrazol-1-yl)-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione

Conditions
ConditionsYield
With tetrabutylammonium tetrafluoroborate In acetonitrile at 45℃; for 10h; Inert atmosphere; Electrochemical reaction; Green chemistry; diastereoselective reaction;99%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

4-bromo-3-methyl-1H-pyrazole
13808-64-5

4-bromo-3-methyl-1H-pyrazole

4,5,8-tris(4-bromo-3-methyl-1H-pyrazol-1-yl)-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione

4,5,8-tris(4-bromo-3-methyl-1H-pyrazol-1-yl)-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione

Conditions
ConditionsYield
With tetrabutylammonium tetrafluoroborate In acetonitrile at 45℃; for 10h; Inert atmosphere; Electrochemical reaction; Green chemistry; diastereoselective reaction;99%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

oxalic acid
144-62-7

oxalic acid

oxalic acid caffeine, oxalic acid

oxalic acid caffeine, oxalic acid

Conditions
ConditionsYield
In methanol; cyclohexane at 17 - 22℃; under 724.572 - 782.178 Torr; for 0.5h;98.3%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

2,6-dithiocaffeine
32061-73-7

2,6-dithiocaffeine

Conditions
ConditionsYield
With Lawessons reagent; aluminum oxide for 0.1h; microwave irradiation;98%
With Lawessons reagent In toluene for 25h; Reflux;75%
With bis(1,5-cyclooctadiylboryl)sulfide In 1,3,5-trimethyl-benzene for 336h; Heating;62%
With kerosine
d6-dimethyl sulfate
15199-43-6

d6-dimethyl sulfate

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

C9H10(2)H3N4O2(1+)*C(2)H3O4S(1-)

C9H10(2)H3N4O2(1+)*C(2)H3O4S(1-)

Conditions
ConditionsYield
In nitrobenzene at 90 - 100℃; for 25h;98%
ethanol
64-17-5

ethanol

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

8-(1-hydroxyethyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
32086-89-8

8-(1-hydroxyethyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

Conditions
ConditionsYield
With tert.-butylhydroperoxide In decane at 120℃; for 0.333333h; Reagent/catalyst; Solvent; Temperature; Time; Microwave irradiation; Green chemistry;98%
With di-tert-butyl peroxide In water at 20℃; Inert atmosphere; UV-irradiation;96%
With benzophenone Ambient temperature; Irradiation;
bromobenzene
108-86-1

bromobenzene

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

1,3,7-trimethyl-8-phenylxanthine
6439-88-9

1,3,7-trimethyl-8-phenylxanthine

Conditions
ConditionsYield
With potassium phosphate; palladium diacetate; Trimethylacetic acid In N,N-dimethyl-formamide at 20 - 120℃; for 7.16667h; Inert atmosphere;98%
With potassium phosphate; copper(l) iodide; 1,10-Phenanthroline In 5,5-dimethyl-1,3-cyclohexadiene; N,N-dimethyl-formamide at 20 - 140℃; for 36.1667h; Inert atmosphere; regioselective reaction;93%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

9-bromophenanthrene
573-17-1

9-bromophenanthrene

3,7-Dihydro-1,3,7-trimethyl-8-(9-phenanthryl)-1H-purin-2,6-dion
99765-06-7

3,7-Dihydro-1,3,7-trimethyl-8-(9-phenanthryl)-1H-purin-2,6-dion

Conditions
ConditionsYield
With potassium phosphate; palladium diacetate; Trimethylacetic acid In N,N-dimethyl-formamide at 20 - 120℃; for 7.16667h; Inert atmosphere;98%
With potassium phosphate; copper(l) iodide; 1,10-Phenanthroline In 5,5-dimethyl-1,3-cyclohexadiene; N,N-dimethyl-formamide at 20 - 140℃; for 36.1667h; Inert atmosphere; regioselective reaction;95%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

8-deuterio-1,3,7-tris(trideuteriomethyl)xanthine
1220356-33-1

8-deuterio-1,3,7-tris(trideuteriomethyl)xanthine

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen; water-d2 at 160℃; for 24h;98%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

trimethoxonium tetrafluoroborate
420-37-1

trimethoxonium tetrafluoroborate

1,3,7,9-tetramethylxanthinium tetrafluoroborate

1,3,7,9-tetramethylxanthinium tetrafluoroborate

Conditions
ConditionsYield
Stage #1: 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; trimethoxonium tetrafluoroborate In acetonitrile at 20℃; for 0.0833333h; Inert atmosphere; Schlenk technique;
Stage #2: With sodium carbonate In acetonitrile at 20℃; for 0.916667h;
97%
In 1,2-dichloro-ethane at 100℃; for 1h;66%
In 1,2-dichloro-ethane Inert atmosphere; Schlenk technique; Reflux;
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

para-iodoanisole
696-62-8

para-iodoanisole

1,3,7-trimethyl-8-(p-methoxyphenyl)-xanthine
439927-43-2

1,3,7-trimethyl-8-(p-methoxyphenyl)-xanthine

Conditions
ConditionsYield
With (1-(2-(tert-butylamino)ethyl)-3-mesityl-2,3-dihydro-1H-imidazol-2-yl)copper(I) iodide; lithium tert-butoxide In N,N-dimethyl-formamide at 140℃; for 8h; Glovebox;97%
With potassium phosphate; palladium diacetate; Trimethylacetic acid In N,N-dimethyl-formamide at 20 - 120℃; for 7.16667h; Inert atmosphere;92%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

4-iodo-3-methyl-1H-pyrazole
15802-75-2

4-iodo-3-methyl-1H-pyrazole

4,5,8-tris(4-iodo-3-methyl-1H-pyrazol-1-yl)-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione

4,5,8-tris(4-iodo-3-methyl-1H-pyrazol-1-yl)-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione

Conditions
ConditionsYield
With tetrabutylammonium tetrafluoroborate In acetonitrile at 45℃; for 10h; Inert atmosphere; Electrochemical reaction; Green chemistry; diastereoselective reaction;97%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

para-bromotoluene
106-38-7

para-bromotoluene

1,3,7-trimethyl-8-(4-methylphenyl)-1H-purine-3,7-dihydro-2,6-dione

1,3,7-trimethyl-8-(4-methylphenyl)-1H-purine-3,7-dihydro-2,6-dione

Conditions
ConditionsYield
With potassium phosphate; palladium diacetate; Trimethylacetic acid In N,N-dimethyl-formamide at 20 - 120℃; for 7.16667h; Inert atmosphere;96%
With potassium phosphate; copper(l) iodide; 1,10-Phenanthroline In 5,5-dimethyl-1,3-cyclohexadiene; N,N-dimethyl-formamide at 20 - 140℃; for 36.1667h; Inert atmosphere; regioselective reaction;96%
With 2-ethyl-[1,2,4] triazolo[4,3-a]pyridin-2-ium tetrafluoroborate; palladium diacetate; potassium carbonate In N,N-dimethyl-formamide at 115℃; for 22h; Inert atmosphere;94%
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

2-methylphenyl bromide
95-46-5

2-methylphenyl bromide

1,3,7-trimethyl-8-(o-tolyl)-xanthine
1137486-72-6

1,3,7-trimethyl-8-(o-tolyl)-xanthine

Conditions
ConditionsYield
With potassium phosphate; palladium diacetate; Trimethylacetic acid In N,N-dimethyl-formamide at 20 - 120℃; for 7.16667h; Inert atmosphere;96%
With potassium phosphate; copper(l) iodide; 1,10-Phenanthroline In 5,5-dimethyl-1,3-cyclohexadiene; N,N-dimethyl-formamide at 20 - 140℃; for 36.1667h; Inert atmosphere; regioselective reaction;88%
2-Methylthiophene
554-14-3

2-Methylthiophene

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
58-08-2

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

1,3,7-trimethyl-8-(5-methylthiophen-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1207995-92-3

1,3,7-trimethyl-8-(5-methylthiophen-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Conditions
ConditionsYield
Stage #1: 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione With pyridine; palladium diacetate; copper(II) acetate monohydrate In 1,4-dioxane at 20℃; for 0.166667h; Inert atmosphere;
Stage #2: 2-Methylthiophene In 1,4-dioxane at 120℃; for 20h; Inert atmosphere;
96%
With pyridine; palladium diacetate; copper(II) acetate monohydrate In 1,4-dioxane at 120℃; for 24h; Schlenk technique; Inert atmosphere;92%
With pyridine; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; oxygen; copper(II) acetate monohydrate In 1,4-dioxane at 140℃; under 760.051 Torr; for 30h; Schlenk technique; Green chemistry;89%

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