100047-42-5|6-(Methylthio)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one| Ambeed

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CAS No. :	100047-42-5
Formula :	C₆H₆N₄OS
M.W :	182.20
SMILES Code :	O=C1NNC2=NC(SC)=NC=C21
MDL No. :	MFCD09754087

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330

Yield	Reaction Conditions	Operation in experiment
91%	With phosphorus(V) oxybromide; at 110℃; for 3h;Inert atmosphere;	A mixture of 6-(methylsulfanyl)-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-3-one (45 g, 247 mmol) and phosphoroyl tribromide (566 g, 1.97 mol) was stirred for 3 h at 110 oC under nitrogen atmosphere. After cooling down to room temperature, the resulting mixture was triturated with ethyl ether (500 mL). The solids were collected by filtration and washed with ethyl ether (2 x 100 mL). The filter cake was then triturated with ice/water (3 L). The pH value of the mixture was adjusted to pH = 5 with concentrated aqueous solution of ammonia. The resulting mixture was filtered. The filter cake was washed with water (3 x 200 mL) and dried to afford 3-bromo-6- (methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine (55 g, 91%) as a light yellow solid. 1H NMR (400 MHz, DMSO-d6) d 14.22 (br s, 1H), 9.01 (s, 1H), 2.57 (s, 3H). LC/MS (ESI, m/z): [(M + 1)]+ = 245.15, 247.15
77%		To a suspension of 6-(methylthio)-lH-pyrazolo[3,4-d]pyrimidin-3(2H)-one (0.50 g, 2.7 mmol) in CH3CN (15 mL) was added a C¾CN solution of P(0)Br3 (1.57 g, 5.5 mmol) in a pressure vessel. The mixture was sonicated for 30 min before being heated to 100 C for 16 h (overnight). After it was cooled to 0 C, H20 and aqueous ammonium hydroxide were added to basify the mixture. The mixture was stirred at 0 C for lh. The aqueous layer was extracted with EtOAc (10X). The combined EtOAc layer was dried (Na2S04), and concentrated to give 3-bromo-6-(methylthio)-l//-pyrazolo[3,4-d] pyrimidine (0.51 g, 77%) as a brown solid. NMR (400MHz, DMSO-t 6) δ: 9.00 (s, 1H), 5.57 (s, 3H); MS m/z 245.00 [M+H]+.
40%		A mixture of 6-methylsulfanyl-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one (4.5 g) and POBr3 (21.21 g) was heated in a sealed tube to 170C for 8 h. The reaction mixture was cooled to 25C, diluted with water and basified with 25% aq. ammonia solution and was then extracted with EtOAc. The combined organic layers were washed with brine, dried over Na2504, filtered andevaporated under reduced pressure to afford the title compound (2.41 g, 40%) as a light brown solid. MS (ESI): mlz = 245.1 [M+H].

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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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Disposal
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P501	Dispose of contents/container to ...
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CAS No.: 100047-42-5

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CAS No.: 100047-42-5

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed