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8-Bromo-3-methyl-xanthine
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Name

8-Bromo-3-methyl-xanthine

 EINECS 819-117-0
CAS No. 93703-24-3 Density 1.975 g/cm3
PSA 83.54000 LogP -0.28760
Solubility N/A Melting Point 300°C(lit.)
Formula C6H5BrN4O2 Boiling Point N/A
Molecular Weight 245.035 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 22
Molecular Structure Molecular Structure of 93703-24-3 (8-Bromo-3-methyl-xanthine) Hazard Symbols N/A
Synonyms

1H-Purine-2,6-dione,8-bromo-3,7-dihydro-3-methyl- (9CI);3-Methyl-8-bromoxanthine;8-Bromo-3-methyl-3,7-dihydropurine-2,6-dione;8-Bromo-3-methylxanthine;

Article Data 25

8-Bromo-3-methyl-xanthine Synthetic route

C6H7BrN4O2

93703-24-3

3-methyl-8-bromoxanthine

Conditions
ConditionsYield
With N-Bromosuccinimide; potassium carbonate In 1,2-dichloro-ethane at 60℃; for 5h; Reagent/catalyst; Solvent; Temperature;97%
1076-22-8

3-methylxanthine

93703-24-3

3-methyl-8-bromoxanthine

Conditions
ConditionsYield
With bromine; sodium acetate In acetic acid at 50 - 65℃; for 3h;96.6%
With bromine; acetic acid at 100℃; for 6h;95%
With bromine; sodium acetate; acetic acid at 65℃; for 3h;94.17%
64-18-6

formic acid

6972-82-3

5,6-diamino-1-methyluracil

93703-24-3

3-methyl-8-bromoxanthine

Conditions
ConditionsYield
Stage #1: formic acid; 5,6-diamino-1-methyluracil In water for 2h; Reflux;
Stage #2: With sodium hydroxide In water at 100℃; for 16h;
Stage #3: With bromine; sodium acetate; acetic acid at 66℃; for 3h;		84%
93703-23-2

3-methyl-8-nitroxanthine

93703-24-3

3-methyl-8-bromoxanthine

Conditions
ConditionsYield
With potassium bromate; hydrogen bromide In acetic acid at 80 - 95℃; for 12h;83%
With hydrogen bromide for 4h; Heating;64%
6972-82-3

5,6-diamino-1-methyluracil

93703-24-3

3-methyl-8-bromoxanthine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: water / 3 h / 105 °C
1.2: 1 h / 105 °C
2.1: sodium acetate; bromine; acetic acid / water / 2 h / 65 °C
View Scheme
Multi-step reaction with 2 steps
1.1: water / 3 h / Reflux; Inert atmosphere
1.2: 1 h / Reflux; Inert atmosphere
2.1: acetic acid; sodium acetate; bromine / water / 2 h / 65 °C
View Scheme
Multi-step reaction with 2 steps
1: sodium hydroxide
2: hydrogen bromide; sodium chlorate
View Scheme
2434-53-9

6-amino-1-methyluracil

93703-24-3

3-methyl-8-bromoxanthine

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: acetic acid; sodium nitrite / water / 1.5 h / 20 - 50 °C
2.1: ammonium hydroxide; sodium dithionite / 7 h / 25 - 60 °C
3.1: water / 3 h / 105 °C
3.2: 1 h / 105 °C
4.1: sodium acetate; bromine; acetic acid / water / 2 h / 65 °C
View Scheme
Multi-step reaction with 3 steps
1.1: sodium dithionite; ammonium hydroxide / 1 h / 50 °C
2.1: water / 3 h / Reflux; Inert atmosphere
2.2: 1 h / Reflux; Inert atmosphere
3.1: acetic acid; sodium acetate; bromine / water / 2 h / 65 °C
View Scheme
Multi-step reaction with 4 steps
1: sodium nitrite / Acidic conditions
2: sodium dithionite
3: sodium hydroxide
4: hydrogen bromide; sodium chlorate
View Scheme
6972-78-7

6-amino-1-methyl-5-nitrosouracil

93703-24-3

3-methyl-8-bromoxanthine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: ammonium hydroxide; sodium dithionite / 7 h / 25 - 60 °C
2.1: water / 3 h / 105 °C
2.2: 1 h / 105 °C
3.1: sodium acetate; bromine; acetic acid / water / 2 h / 65 °C
View Scheme
Multi-step reaction with 3 steps
1: sodium dithionite
2: sodium hydroxide
3: hydrogen bromide; sodium chlorate
View Scheme
Multi-step reaction with 3 steps
1: sodium dithionite / water / 1 h / 70 °C
2: toluene-4-sulfonic acid / N,N-dimethyl-formamide / 3.5 h / 70 °C / Inert atmosphere
3: acetic acid; bromine; sodium acetate / 3 h / 65 °C
View Scheme
Multi-step reaction with 3 steps
1.1: ammonium hydroxide; sodium dithionite / 1 h / 35 - 60 °C
2.1: water / 3 h / 105 °C
2.2: 1 h / 105 °C
3.1: acetic acid; sodium acetate; bromine / 2 h / 65 °C
View Scheme
Multi-step reaction with 3 steps
1.1: sodium dithionite; ammonia / 1 h / 50 °C
2.1: water / 3 h / Reflux; Inert atmosphere
3.1: acetic acid; sodium acetate / 25 - 30 °C
3.2: 10 - 65 °C
View Scheme
90801-87-9

4-(N-methylamino)-1H-imidazole-5-carboxamide

93703-24-3

3-methyl-8-bromoxanthine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: perchloric acid adsorbed on silica gel; formic acid / ethanol / 0.33 h / 20 °C
2: sodium acetate; acetic acid; bromine / 3 h / 65 °C
View Scheme
93703-24-3

3-methyl-8-bromoxanthine

3355-28-0

1-Bromo-2-butyne

666816-98-4

8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

Conditions
ConditionsYield
With sodium carbonate In acetone at 40℃; for 4h; Temperature; Reagent/catalyst; Solvent;98%
With N-ethyl-N,N-diisopropylamine In acetone Solvent; Reflux; Further stages;97.4%
With triethylamine In N,N-dimethyl-formamide at 20℃; for 10h;95.68%
93703-24-3

3-methyl-8-bromoxanthine

70404-40-9

8-mercapto-3-methylxanthine

Conditions
ConditionsYield
With potassium hydrosulfide In methanol at 170 - 175℃; for 8h; sealed ampoule;96.5%

8-Bromo-3-methyl-xanthine Specification

The 1H-Purine-2,6-dione,8-bromo-3,9-dihydro-3-methyl-, with the CAS registry number 93703-24-3, is also known as 8-Bromo-3-methylxanthine. This chemical's molecular formula is C6H5BrN4O2 and molecular weight is 245.03. What's more, its IUPAC name is called 8-Bromo-3-methyl-xanthine.

Physical properties about 1H-Purine-2,6-dione,8-bromo-3,9-dihydro-3-methyl- are: (1)ACD/LogP: -0.632; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.63; (4)ACD/LogD (pH 7.4): -0.68; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 10.78; (8) ACD/KOC (pH 7.4): 9.62; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 78.09 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 45.914 cm3; (15)Molar Volume: 124.076 cm3; (16)Polarizability: 18.202×10-24cm3; (17)Surface Tension: 75.226 dyne/cm; (18)Density: 1.975 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2N(c1nc(Br)nc1C(=O)N2)C
(2) InChI: InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)
(3) InChIKey: QTEQVEJOXGBDGI-UHFFFAOYSA-N

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