CAS No.666816-98-4,8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	666816-98-4
Name:	8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
Article Data:	41

Formula:	C₁₀H₉BrN₄O₂
Molecular Weight:	297.111
Synonyms:	3-Methyl-7-(2-butyn-1-yl)-8-bromoxanthine;
EINECS:	613-975-8
Density:	1.717 g/cm³
Melting Point:	285 °C
PSA:	72.68000
LogP:	0.20910

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

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%

: 8-bromo-3-methylxanthine

: 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

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

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

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

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

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

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

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

: 1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

Conditions

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

: 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

Conditions

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%

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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