865713-68-4|Ethyl 4-chloro-1,6-diethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate| Ambeed

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CAS No. :	865713-68-4
Formula :	C₁₃H₁₆ClN₃O₂
M.W :	281.74
SMILES Code :	O=C(C1=C(CC)N=C(N(CC)N=C2)C2=C1Cl)OCC
MDL No. :	MFCD18073651

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 115 - 120℃;Product distribution / selectivity;	Intermediate 2 Ethyl 1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate Ethyl 4-chloro-1,6-diethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (0.50 g) (e.g. this can be as prepared in Intermediate 1) was dissolved in 1-methyl-2-pyrrolidinone (5 ml) and treated with <strong>[33024-60-1]tetrahydro-2H-pyran-4-amine hydrochloride</strong> (0.49 g) [e.g. this can be as prepared in Intermediate 52A, see below] and DIPEA (0.60 ml) at 120° C. overnight. The mixture was allowed to cool and was partitioned between ethyl acetate (3.x.50 ml) and water (50 ml). The organic layer was separated, dried and evaporated in vacuo. The residue was purified on an SPE cartridge (e.g. solid phase can be ca. 20 g or ca. 50 g; e.g. can be silica) eluting with from 5percent to 20percent ethyl acetate in cyclohexane to give the title compound as pale yellow solid (0.413 g). LCMS showed MH+=347; TRET=3.05 min.; Intermediate 2 (Alternative Synthesis B) Ethyl 1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate To a solution of ethyl 4-chloro-1,6-diethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (36 g, 127.8 mmol) (which can e.g. be as prepared in Intermediate 1) in 1-methyl-2-pyrrolidinone (300 ml) is added DIPEA (44.5 ml, 255.6 mmol). Tetrahydro-2H-pyran-4-amine (e.g. available from Peakdale and/or Combi-Blocks Inc., 15.5 g, 153.3 mmol) is added and the reaction mixture is heated at 115° C. with stirring overnight. The cooled mixture is poured into water (1200 ml), which may form an oily mixture. This is extracted with EtOAc (4.x.250 ml), and the organic extracts are combined, washed with water (50 ml), 5percent aqueous LiCl solution (50 ml), dried (MgSO4), filtered and evaporated. The residue is purified by silica gel (1 kg) chromatography eluting with 2:1 cyclohexane:EtOAc (6000 ml) followed by 1:1 cyclohexane:EtOAc (3000 ml). The fractions containing product are pooled and evaporated to give the title compound.
	With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 120℃;Product distribution / selectivity;	Intermediate 2 Ethyl 1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H- pyrazolo[3,4-fo]pyridine-5-carboxylateEthyl 4-chloro-1 ,6-diethyl-1H-pyrazolo[3,4-ib]pyridine-5-carboxylate (0.5Og) (e.g. this can be as prepared in Intermediate 1) was dissolved in 1-methyl-2-pyrrolidinone (5ml) and treated with <strong>[33024-60-1]tetrahydro-2H-pyran-4-amine hydrochloride</strong> (0.49g) [e.g. this can be as prepared in Intermediate 52A, see below] and DIPEA (0.60ml) at 12O0C overnight. The mixture was allowed to cool and was partitioned between ethyl acetate (3 x 50ml) and water (50ml). The organic layer was separated, dried and evaporated in vacuo. The residue was purified on an SPE cartridge (e.g. solid phase can be ca. 2Og or ca. 5Og; e.g. can be silica) eluting with from 5percent to 20percent ethyl acetate in cyclohexane to give the title compound as pale yellow solid (0.413g). LCMS showed MH+ = 347; TRET = 3.05min.

Precautionary Statements-General
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Prevention
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P401
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Disposal
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Physical hazards
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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
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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
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Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H319	Causes serious eye irritation
H320	Causes eye irritation
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H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 865713-68-4

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CAS No.: 865713-68-4

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