8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione supplier

Name
8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
EINECS 613-975-8
CAS No. 666816-98-4
Article Data41
CAS DataBase
Density 1.717 g/cm³
Solubility
Melting Point 285 °C
Formula C₁₀H₉BrN₄O₂
Boiling Point
Molecular Weight 297.111
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Methyl-7-(2-butyn-1-yl)-8-bromoxanthine;
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%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 109113-72-6
2-chloromethyl-4-methylquinazoline

: 853029-57-9
2-bromo-1-(but-2-ynyl)-4-methyl-6-((4-methylquinazolin-2-yl)methyl)-1H-imidazo[4,5-b]pyridine-5,7-(4H,6H)-dione

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 90℃; for 8h;	95.77%
With sodium hydroxide In water; acetonitrile at 70℃; for 5h; Solvent; Reagent/catalyst;	94.9%
With potassium carbonate In 1-methyl-pyrrolidin-2-one at 75℃; for 6h;	93%

: 309956-78-3
(R)-piperidin-3-ylcarbamic acid tert-butyl ester

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 109113-72-6
2-chloromethyl-4-methylquinazoline

: 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-[(R)-3-(tert-butoxycarbonylamino)-piperidin-1-yl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine

Conditions

Conditions	Yield
Stage #1: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione; 2-chloromethyl-4-methylquinazoline With potassium carbonate In 1-methyl-pyrrolidin-2-one; acetonitrile at 50℃; for 6h; Stage #2: (R)-piperidin-3-ylcarbamic acid tert-butyl ester In 1-methyl-pyrrolidin-2-one; acetonitrile at 60℃; for 8h; Solvent; Temperature;	95.1%
With sodium carbonate at 55 - 60℃; for 6h; Concentration; Reagent/catalyst;	91.8%
Stage #1: (R)-piperidin-3-ylcarbamic acid tert-butyl ester; 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione With 1-methyl-pyrrolidin-2-one; potassium carbonate; potassium iodide for 10h; Stage #2: 2-chloromethyl-4-methylquinazoline for 12h; Time;	90%
Stage #1: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione; 2-chloromethyl-4-methylquinazoline With potassium carbonate; potassium iodide In 1-methyl-pyrrolidin-2-one at 40 - 50℃; Stage #2: (R)-piperidin-3-ylcarbamic acid tert-butyl ester Reagent/catalyst; Solvent; Temperature;	86.7%
Stage #1: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione; 2-chloromethyl-4-methylquinazoline With potassium carbonate; potassium iodide In 1-methyl-pyrrolidin-2-one at 40 - 50℃; Stage #2: (R)-piperidin-3-ylcarbamic acid tert-butyl ester In 1-methyl-pyrrolidin-2-one Reagent/catalyst; Solvent; Temperature;

...Expand

: 309956-78-3
(R)-piperidin-3-ylcarbamic acid tert-butyl ester

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 666816-91-7
3-methyl-7-(2-butyn-1-yl)-8-[(R)-3-(tert-butoxycarbonylamino)piperidin-1-yl]xanthine

Conditions

Conditions	Yield
With potassium carbonate In dimethyl sulfoxide at 114℃; for 6h;	94%
With potassium carbonate In dimethyl sulfoxide at 114℃; for 6h;	94%
With potassium carbonate In dimethyl sulfoxide at 114℃; for 6h;	94%

: 3-(R)-aminopiperidine dihydrochloride

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 8-[(R)-3-aminopiperidin-1-yl]-3,7-dihydro-3-methyl-7-(2-butynyl)-1H-purine-2,6-dione

Conditions

Conditions	Yield
With potassium hydrogencarbonate In ethanol at 70℃; for 5h;	93.9%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 878744-25-3
methyl 3-(bromomethyl)-4-fluorobenzoate

: Methyl 2-((8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)methyl) benzoate

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 50℃; for 10h;	93.9%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 2-p-toluenesulfonylmethyl-4-methylquinazoline

: 853029-57-9
2-bromo-1-(but-2-ynyl)-4-methyl-6-((4-methylquinazolin-2-yl)methyl)-1H-imidazo[4,5-b]pyridine-5,7-(4H,6H)-dione

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 6h;	93%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 114772-54-2
4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile

: 4'-((8-bromo-7-(but-2-ynyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)methyl)biphenyl-2-carbonitrile

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 55℃; for 6h;	92%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 848774-96-9
2-(chloromethyl)nicotinenitrile

: 1-[(3-cyano-pyridin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromo-xanthine

Conditions

Conditions	Yield
With potassium carbonate In 1-methyl-pyrrolidin-2-one at 70℃; for 19h;	91%
With potassium carbonate In 1-methyl-pyrrolidin-2-one at 70℃; for 19h;	91%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 886588-61-0
C13H14N2O2

: 109113-72-6
2-chloromethyl-4-methylquinazoline

: 886588-63-2
(R)-7-(but-2-yn-1-yl)-8-(3-(1,3-dioxoisoindolin-2-yl)piperidin-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine2,6-dione

Conditions

Conditions	Yield
Stage #1: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione; C13H14N2O2 With 1-methyl-pyrrolidin-2-one; potassium carbonate; potassium iodide at 50 - 60℃; Stage #2: 2-chloromethyl-4-methylquinazoline	91%

...Expand

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: C13H14BrFN2O2

: C23H22BrFN6O4

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide at 20℃;	90.5%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 853029-57-9
2-bromo-1-(but-2-ynyl)-4-methyl-6-((4-methylquinazolin-2-yl)methyl)-1H-imidazo[4,5-b]pyridine-5,7-(4H,6H)-dione

: 886588-63-2
(R)-7-(but-2-yn-1-yl)-8-(3-(1,3-dioxoisoindolin-2-yl)piperidin-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine2,6-dione

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In 1-methyl-pyrrolidin-2-one at 140℃; for 2h;	90%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 106086-78-6
2-(bromomethyl)-1,3-benzothiazole

: 1-[(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;	90%
With potassium carbonate In N,N-dimethyl-formamide at 10 - 25℃;	90%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 4-chloromethyl-2-methylquinazoline

: 853029-57-9
2-bromo-1-(but-2-ynyl)-4-methyl-6-((4-methylquinazolin-2-yl)methyl)-1H-imidazo[4,5-b]pyridine-5,7-(4H,6H)-dione

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In 1-methyl-pyrrolidin-2-one at 75℃; for 3h; Temperature; Large scale;	90%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: (Z)-8-bromo-7-(2-buten-1-yl)-3-methylxanthine

Conditions

Conditions	Yield
With hydrogen In methanol under 3800.26 Torr; for 16h; Reagent/catalyst; Solvent; Green chemistry; stereoselective reaction;	90%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 912959-91-2
tert-butyl 2-(bromomethyl)-6-fluoro-1H-indole-1-carboxylate

: C24H23BrFN5O4

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide at 20℃;	89%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 2-bromomethyl-3-cyanopyrazine

: 1-[(3-cyanopyrazine-2-yl)methyl]-3-methyl-7-(2-butyne-1-yl)-8-bromoxanthine

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 5h;	89%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 6640-59-1
2-(chloromethyl)-4-methylquinazoline 3-oxide

: C20H17BrN6O3

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-d6-formamide at 35 - 75℃; Reagent/catalyst; Temperature;	88.6%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 1263413-87-1
2-bromomethyl-5-fluorobenzoxazole

: C18H13BrFN5O3

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 20℃;	88.2%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 85118-01-0
alpha-bromo-3,4-difluorotoluene

: 8-bromo-7-(but-2-yn-1-yl)-1-(3,4-difluorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl acetamide at 100℃; for 16h;	87%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 4-(3-chloropropyl)-1-[(5-methylpyrimidin-2-yl)]piperazine

: C22H27BrN8O2

Conditions

Conditions	Yield
Stage #1: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione With potassium carbonate In 1-methyl-pyrrolidin-2-one at 70℃; for 0.25h; Stage #2: 4-(3-chloropropyl)-1-[(5-methylpyrimidin-2-yl)]piperazine In 1-methyl-pyrrolidin-2-one at 70℃; for 6h;	86.9%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 91348-82-2
3-methylisoquinolin-1-ylmethylene chloride

: 853029-58-0
8-bromo-7-(but-2-ynyl)-3-methyl-1-(3-methyl-isoquinolin-1-ylmethyl)-3,7-dihydro-purine-2,6-dione

Conditions

Conditions	Yield
With 1-methyl-pyrrolidin-2-one; potassium carbonate at 75℃; for 3.5h;	86%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 2-bromomethyl-4,5-difluorobenzonitrile

: 1-[(4,5-difluoro-benzonitrile-2-yl)methyl]-3-methyl-7-(2-butyne-1-yl)-8-bromoxanthine

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 5h;	86%

: 165530-45-0
4-(3-chloropropyl)piperazine-1-carboxylic acid tert-butyl ester

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: C22H31BrN6O4

Conditions

Conditions	Yield
Stage #1: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione With potassium carbonate In 1-methyl-pyrrolidin-2-one at 70℃; for 0.25h; Stage #2: 4-(3-chloropropyl)piperazine-1-carboxylic acid tert-butyl ester In 1-methyl-pyrrolidin-2-one at 70℃; for 6h;	86%

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 25137-01-3
(R)-ethyl nipecotate

: 109113-72-6
2-chloromethyl-4-methylquinazoline

: C28H31N7O4

Conditions

Conditions	Yield
Stage #1: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione; (R)-ethyl nipecotate With 1-methyl-pyrrolidin-2-one; potassium carbonate; potassium iodide at 60 - 70℃; Stage #2: 2-chloromethyl-4-methylquinazoline	85%

...Expand

: 666816-98-4
8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,,6-dihydro-1H-purine-2,6-dione

: 2-(bromomethyl)-6-fluoro-benzonitrile

: 1-[(6-fluorobenzonitrile-2-yl)methyl]-3-methyl-7-(2-butyne-1-yl)-8-bromoxanthine

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 5h;	84%

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

Product Name

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

Synthetic route

8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione Specification

Related Products

Hot Products