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Cas Database |
| Name |
8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione |
EINECS | 613-975-8 |
| CAS No. | 666816-98-4 | Density | 1.717 g/cm3 |
| PSA | 72.68000 | LogP | 0.20910 |
| Solubility | N/A | Melting Point |
285 °C |
| Formula | C10H9BrN4O2 | Boiling Point | N/A |
| Molecular Weight | 297.111 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3-Methyl-7-(2-butyn-1-yl)-8-bromoxanthine; |
Article Data | 41 |
8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione Synthetic route
- 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% |
- 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 N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; | 85% |
- 1076-22-8
3-methylxanthine
- 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium acetate / acetic acid / 25 - 30 °C 1.2: 10 - 65 °C 2.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 - 30 °C 2.2: 25 - 30 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sodium acetate; acetic acid; bromine / 2 h / 65 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 4 h / 80 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: sodium acetate; bromine; acetic acid / water / 2 h / 65 °C 2.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.5 h / 25 °C 2.2: 5 h / 80 °C View Scheme |
- 6972-82-3
5,6-diamino-1-methyluracil
- 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 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 3.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.5 h / 25 °C 3.2: 5 h / 80 °C View Scheme | |
| Multi-step reaction with 3 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 3.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 12 h / 20 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: water / 3 h / 105 °C 1.2: 1 h / 105 °C 2.1: acetic acid; sodium acetate; bromine / 2 h / 65 °C 3.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 12 h / 20 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: water / 3 h / Reflux; Inert atmosphere 2.1: acetic acid; sodium acetate / 25 - 30 °C 2.2: 10 - 65 °C 3.1: N-ethyl-N,N-diisopropylamine / acetone / Reflux View Scheme |
- 2434-53-9
6-amino-1-methyluracil
- 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 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 5.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.5 h / 25 °C 5.2: 5 h / 80 °C View Scheme | |
| Multi-step reaction with 4 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 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 12 h / 20 °C View Scheme | |
| Multi-step reaction with 5 steps 1.1: acetic acid; sodium nitrite / water / 1 h / 50 °C 2.1: ammonium hydroxide; sodium dithionite / 1 h / 35 - 60 °C 3.1: water / 3 h / 105 °C 3.2: 1 h / 105 °C 4.1: acetic acid; sodium acetate; bromine / 2 h / 65 °C 5.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 12 h / 20 °C View Scheme | |
| Multi-step reaction with 5 steps 1.1: acetic acid; sodium nitrite / water / 1 h / 50 °C 2.1: sodium dithionite; ammonia / 1 h / 50 °C 3.1: water / 3 h / Reflux; Inert atmosphere 4.1: acetic acid; sodium acetate / 25 - 30 °C 4.2: 10 - 65 °C 5.1: N-ethyl-N,N-diisopropylamine / acetone / Reflux View Scheme |
- 6972-78-7
6-amino-1-methyl-5-nitrosouracil
- 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 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 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.5 h / 25 °C 4.2: 5 h / 80 °C View Scheme | |
| Multi-step reaction with 4 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 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 12 h / 20 °C View Scheme | |
| Multi-step reaction with 4 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 4.1: N-ethyl-N,N-diisopropylamine / acetone / Reflux View Scheme |
- 90801-87-9
4-(N-methylamino)-1H-imidazole-5-carboxamide
- 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 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 3: triethylamine / N,N-dimethyl-formamide / 10 h / 20 °C View Scheme |
- 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione
- 55242-69-8
7-butyl-3-methyl-1H-purine-2,6(3H,7H)-dione
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen In methanol under 3800.26 Torr; for 16h; | 100% |
- 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione
- 143163-70-6
2-bromomethyl-5-fluorobenzothiazole
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 10 - 25℃; Inert atmosphere; | 99% |
| With potassium carbonate In N,N-dimethyl-formamide at 10 - 25℃; | 99% |
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; | 99% |
| With potassium carbonate In N,N-dimethyl-formamide at 10 - 25℃; | 97% |
- 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione
- 143163-72-8
2-(bromomethyl)-5-chloro-1,3-benzothiazole
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 10 - 25℃; Inert atmosphere; | 96% |
| With potassium carbonate In N,N-dimethyl-formamide at 10 - 25℃; | 96% |
| With potassium carbonate In N,N-dimethyl-formamide | 96% |
8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione Specification
The 1H-Purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-, with the CAS registry number 666816-98-4, is also known as 3-Methyl-7-(2-butyn-1-yl)-8-bromoxanthine. This chemical's molecular formula is C10H9BrN4O2 and molecular weight is 297.00. What's more, its systematic name is called 8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione.
Physical properties about 1H-Purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl- are: (1)ACD/LogP: 1.615; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 1.60; (5)ACD/BCF (pH 5.5): 9.94; (6)ACD/BCF (pH 7.4): 9.65; (7)ACD/KOC (pH 5.5): 180.10; (8)ACD/KOC (pH 7.4): 174.78; (9)#H bond acceptors: 6 ; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 67.23 Å2; (13)Index of Refraction: 1.694; (14)Molar Refractivity: 66.441 cm3; (15)Molar Volume: 173.014 cm3; (16)Polarizability: 26.339×10-24 cm3; (17)Surface Tension: 58.492 dyne/cm; (18)Density: 1.717 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: CN2c1nc(Br)n(CC#CC)c1C(=O)NC2=O
(2) InChI: InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)
(3) InChIKey: HFZOBQSHTNNKFY-UHFFFAOYSA-N
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