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| CAS No.: | 93703-24-3 |
|---|---|
| Name: | 8-Bromo-3-methyl-xanthine |
| Article Data: | 25 |
| Molecular Structure: | |
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| Formula: | C6H5BrN4O2 |
| Molecular Weight: | 245.035 |
| 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; |
| EINECS: | 819-117-0 |
| Density: | 1.975 g/cm3 |
| Melting Point: | 300°C(lit.) |
| Risk Codes: | 22 |
| Safety: | 26-36/37/39 |
| PSA: | 83.54000 |
| LogP: | -0.28760 |
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- 943976-22-5Mefway
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- 93703-24-3
3-methyl-8-bromoxanthine
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With potassium hydrosulfide In methanol at 170 - 175℃; for 8h; sealed ampoule; | 96.5% |
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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