Temurin supplier | CasNO.2309-49-1

Name
TETRAMETHYLURIC ACID
EINECS 218-994-1
CAS No. 2309-49-1
Article Data30
CAS DataBase
Density 1.488 g/cm³
Solubility 33mg/L(room temperature)
Melting Point 226℃
Formula C₉H₁₂N₄O₃
Boiling Point 295.033 °C at 760 mmHg
Molecular Weight 224.219
Flash Point 121.575 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Uric acid,1,3,7,9-tetramethyl- (6CI,7CI,8CI);1,3,7,9-Tetramethyluric acid;Ba 2750;NSC8809;Temorine;Tetramethyluric acid;Theacrine;
PSA 70.93000
LogP -1.72560

Synthetic route

: 5415-44-1
1,3,7-trimethyluric acid

: 74-88-4
methyl iodide

: 2309-49-1
theacrine

Conditions

Conditions	Yield
With potassium tert-butylate In acetonitrile at 20 - 90℃; for 12h;	90%
With alkali at 100℃;

: 31595-87-6
1,3-dimethyl-5,6-dimethylaminopyrimidine-2,4-dione

: 530-62-1
1,1'-carbonyldiimidazole

: 2309-49-1
theacrine

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 60℃; for 12h; Large scale;	89.3%

: 944-73-0
1,3-dimethyluric acid

: 616-38-6
carbonic acid dimethyl ester

: 2309-49-1
theacrine

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In 1-methyl-pyrrolidin-2-one at 140℃; Large scale;	87.6%

: 69-93-2
uric Acid

: 616-38-6
carbonic acid dimethyl ester

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 185℃; under 3750.38 Torr; for 5h; Inert atmosphere; Autoclave;	85.9%
In water at 160℃; under 760.051 Torr;	82.4%

: 74-83-9
methyl bromide

: 5415-44-1
1,3,7-trimethyluric acid

: 2309-49-1
theacrine

Conditions

Conditions	Yield
With triethylamine In acetonitrile at 20 - 90℃; for 12h;	85%

: 50-00-0
formaldehyd

: 69-93-2
uric Acid

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 100℃; under 3750.38 Torr; for 24h; Inert atmosphere; Autoclave;	82.3%

: 75-77-4
chloro-trimethyl-silane

: 69-93-2
uric Acid

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 115℃; under 3750.38 Torr; for 18h; Inert atmosphere; Autoclave;	82%

: 69-93-2
uric Acid

: 333-27-7
methyl trifluoromethanesulfonate

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 190℃; under 3750.38 Torr; for 8h; Inert atmosphere; Autoclave;	81.5%

: 69-93-2
uric Acid

: 149-73-5
trimethyl orthoformate

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 220℃; under 3750.38 Torr; for 48h; Inert atmosphere; Autoclave;	80%

: 69-93-2
uric Acid

: 4637-24-5
N,N-dimethyl-formamide dimethyl acetal

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 190℃; under 3750.38 Torr; for 2.5h; Inert atmosphere; Autoclave;	79.2%

: 69-93-2
uric Acid

: 75-59-2
tetramethyl ammoniumhydroxide

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 200℃; under 3750.38 Torr; for 2h; Inert atmosphere; Autoclave;	75%

: 69-93-2
uric Acid

: 77-78-1
dimethyl sulfate

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 84℃; under 3750.38 Torr; for 2.5h; Inert atmosphere; Autoclave;	71.4%

: 69-93-2
uric Acid

: 74-88-4
methyl iodide

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 84℃; under 3750.38 Torr; for 2h; Inert atmosphere; Autoclave;	69.2%
With alkaline solution at 100 - 110℃;

: 186581-53-3, 908094-01-9
diazomethane

: 69-93-2
uric Acid

: 2309-49-1
theacrine

Conditions

Conditions	Yield
With diethyl ether

: 2525-16-8
O-methylcaprolactim

: 69-93-2
uric Acid

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 155℃;

: 104509-78-6
N-(1,3-dimethyl-6-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylformamide

: 2309-49-1
theacrine

Conditions

Conditions	Yield
With sodium hypoiodite

: 605-99-2
3-methyluric acid

: 74-88-4
methyl iodide

: 2309-49-1
theacrine

Conditions

Conditions	Yield
With alkaline solution at 100℃;
With alkaline solution at 100℃;

: 55441-72-0
3,7,9-trimethyluric acid

: 77-78-1
dimethyl sulfate

: 2309-49-1
theacrine

Conditions

Conditions	Yield
With sodium hydroxide

: 55441-63-9
3,9-dimethyluric acid

: 74-88-4
methyl iodide

: 2309-49-1
theacrine

Conditions

Conditions	Yield
With alkaline solution at 100℃;

: 55441-63-9
3,9-dimethyluric acid

: 2309-49-1
theacrine

Conditions

Conditions	Yield
durch Methylieren;

: 7464-93-9
1,3,9-trimethyluric acid

: 74-88-4
methyl iodide

: 2309-49-1
theacrine

Conditions

Conditions	Yield
With alkali at 100℃;

: 51168-26-4
2-methoxy-1,7,9-trimethyl-1H-purine-6,8(7H,9H)-dione

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 205℃;

: 100052-14-0
(1,3-dimethyl-6-methylamino-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-methyl-carbamic acid ethyl ester

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 220 - 230℃; Erhitzen;
at 220 - 230℃;

: 17749-94-9
1,3,7,9-tetramethyl-8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione

: 2309-49-1
theacrine

Conditions

Conditions	Yield
With sodium hydroxide; iodine

: 569-34-6
8-methoxycaffeine

: 2309-49-1
theacrine

Conditions

Conditions	Yield
Beim Erhitzen;
at 200℃;

1.7.9-trimethyl-2-methoxy-6.8-dioxo-1.6.8.9-tetrahydro-purine: 1.7.9-trimethyl-2-methoxy-6.8-dioxo-1.6.8.9-tetrahydro-purine

: 2309-49-1
theacrine

Conditions

Conditions	Yield
at 205℃;

: 872282-54-7
N-(5-ethoxy-1,3-dimethyl-2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-N,N'-dimethyl-urea

: 10034-85-2
hydrogen iodide

: 2309-49-1
theacrine

: 21802-56-2
4,5-dimethoxy-1,3,7,9-tetramethyl-tetrahydro-purine-2,6,8-trione

: 10034-85-2
hydrogen iodide

: 64-19-7
acetic acid

: 2309-49-1
theacrine

...Expand

: 17749-94-9
1,3,7,9-tetramethyl-8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione

: 7553-56-2
iodine

: furan-2,3,5(4H)-trione pyridine (1:1)

: 2309-49-1
theacrine

...Expand

: 67-56-1
methanol

: 2309-49-1
theacrine

: 21802-56-2
4,5-dimethoxy-1,3,7,9-tetramethyl-tetrahydro-purine-2,6,8-trione

Conditions

Conditions	Yield
With chlorine

: 64-17-5
ethanol

: 2309-49-1
theacrine

: 7366-48-5
3,6,8-trimethyl-1-oxa-3,6,8-triaza-spiro[4.4]nonane-2,4,7,9-tetraone

Conditions

Conditions	Yield
beim Chlorieren bei gewoehnlicher Temperatur;

: 64-17-5
ethanol

: 2309-49-1
theacrine

: 872282-54-7
N-(5-ethoxy-1,3-dimethyl-2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-N,N'-dimethyl-urea

Conditions

Conditions	Yield
With chlorine at 0℃;
With pyridine; chlorine at -15℃;

: 2309-49-1
theacrine

: 857812-45-4
1,3-dimethyl-2,5-dioxo-imidazolidine-4-carboxylic acid methylamide

Conditions

Conditions	Yield
With sodium hydroxide

: 2309-49-1
theacrine

: 122693-44-1
1,3,7,9-tetramethyl-hexahydro-purine-2,8-dione

Conditions

Conditions	Yield
With sulfuric acid at 0 - 10℃;

: 2309-49-1
theacrine

: 4921-49-7
8-chlorocaffeine

Conditions

Conditions	Yield
With trichlorophosphate at 160℃;

: 2309-49-1
theacrine

: 7366-48-5
3,6,8-trimethyl-1-oxa-3,6,8-triaza-spiro[4.4]nonane-2,4,7,9-tetraone

Conditions

Conditions	Yield
With chlorine
With ethanol beim Chlorieren;

Temurin Specification

The Temurin, with the CAS registry number 2309-49-1, is also known as 1,3,7,9-Tetramethyluric acid. Its EINECS number is 218-994-1. This chemical's molecular formula is C₉H₁₂N₄O₃ and molecular weight is 224.22. What's more, its systematic name is 1,3,7,9-Tetramethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione. This chemical is an purine alkaloid found in Cupuaçu (Theobroma grandiflorum) and in Camellia kucha (Camellia assamica var. kucha). It shows anti-inflammatory and analgesic activities. It is structurally similar to caffeine and uric acid.

Physical properties of Temurin are: (1)ACD/LogP: -1.218; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.22; (4)ACD/LogD (pH 7.4): -1.22; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 5.18; (8)ACD/KOC (pH 7.4): 5.18; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 64.17 Å²; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 54.954 cm³; (15)Molar Volume: 150.636 cm³; (16)Polarizability: 21.786×10^-24cm³; (17)Surface Tension: 67.9 dyne/cm; (18)Density: 1.488 g/cm³; (19)Flash Point: 121.575 °C; (20)Enthalpy of Vaporization: 53.471 kJ/mol; (21)Boiling Point: 295.033 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2C=1N(C(=O)N(C=1N(C(=O)N2C)C)C)C
(2)Std. InChI: InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3
(3)Std. InChIKey: QGDOQULISIQFHQ-UHFFFAOYSA-N

Product Name

TETRAMETHYLURIC ACID

Synthetic route

Temurin Specification

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