848818-59-7|1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-4-carboxylic acid| Ambeed

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CAS No. :	848818-59-7
Formula :	C₉H₁₂N₂O₃
M.W :	196.20
SMILES Code :	O=C(C1=CN(C2CCCCO2)N=C1)O

Yield	Reaction Conditions	Operation in experiment
90%	With toluene-4-sulfonic acid; In DMF (N,N-dimethyl-formamide); ethyl acetate; at 20℃; for 3h;	Step 1 : Preparation of L-(TETRAHYDRO-PYRAN-2-YL)-LH-PYRAZOLE-4-CARBOXYLIC acid :; To a solution of 4-pyrazole carboxylic acid (6. 3 mmol, 947 mg) in ETOAC/DMF (50/5ML) at room temperature was added 3, 4-dihydro-2H-pyran (12. 45mmoles, 1. 135ML) followed bypara-toluenesulfonic acid (0. leq, 79mg). The mixture was stirred for 3 hours. Upon completion, the reaction mixture was concentrated under vacuum and the residue partitioned between saturated aqueous sodium carbonate (150ml) and EtOAc (50ML), the aqueous layer was decanted and acidified to pH 5 then extracted with EtOAc (4X100ML). The EtOAc layers were combined, dried over NA2S04 and concentrated to afford the title compound as a white solid (1. 46g, 90%). LH NMR (400 MHz, DMSO-d6) 5 12. 44 (s, 1H, Broad) ; 8. 36 (s, 1H, Broad) ; 7. 84 (s, 1H) ; 5. 44 (dd, 1H, J=9. 9, 2. 1) ; 3. 96-3. 91 (m, 1H) ; 3. 65- 3. 59 (m, 1H) ; 2. 15-2. 05 (m, 1H) ; 1. 94-1. 87 (m, 2H) ; 1. 71-1. 60 (m, 1H) ; 1. 56-1. 48 (m, 1H). LCMS : method A, Rt =1. 95 min, [MH+=197].
70%	With toluene-4-sulfonic acid; In N,N-dimethyl-formamide; at 20℃; for 20h;	Step 6.1, 1-(tetrahydro-2H-pyran-2-yl)-<strong>[37718-11-9]1H-<strong>[37718-11-9]pyrazole-4-carboxylic acid</strong></strong> To a suspension of <strong>[37718-11-9]1H-<strong>[37718-11-9]pyrazole-4-carboxylic acid</strong></strong> (50 g, 446 mmol) in 500 mL of DMF are added para-toluenesulfonic acid (8.48 g, 44 mmol) and DHP (132 mL, 1561 mmol). The reaction medium turns yellow and then black after stirring at room temperature for 20 hours. The reaction mixture is poured into saturated aqueous NaHCO3 solution and extracted with EtOAc. The aqueous phase is acidified to pH 3 by adding 6M hydrochloric acid solution. The precipitate formed is filtered off and washed with water and then dried under vacuum at 50 C. to give 61.2 g of a white powder (yield: 70%).
70%	With toluene-4-sulfonic acid; at 20℃; for 20h;	Step 6.1. 1 -(tetrahydro-2H-pyran-2-yl)-1 H-<strong>[37718-11-9]pyrazole-4-carboxylic acid</strong> To a suspension of 1 /-/-<strong>[37718-11-9]pyrazole-4-carboxylic acid</strong> (50 g, 446 mmol) in 500 mL of DMF are added para-toluenesulfonic acid (8.48 g, 44 mmol) and DHP (132 mL, 1561 mmol). The reaction medium turns yellow and then black after stirring at room temperature for 20 hours. The reaction mixture is poured into saturated aqueous NaHC03 solution and extracted with EtOAc. The aqueous phase is acidified to pH 3 by adding 6M hydrochloric acid solution. The precipitate formed is filtered off and washed with water and then dried under vacuum at 50C to give 61.2 g of a white powder (yield: 70%). LCMS (Method D): MH+ = 197.1 , RT = 0.60 min

70%	With toluene-4-sulfonic acid; In N,N-dimethyl-formamide; at 20℃; for 20h;	Step 6.1. 1-(tetrahydro-2H-pyran-2-yl)-<strong>[37718-11-9]1H-<strong>[37718-11-9]pyrazole-4-carboxylic acid</strong></strong> To a suspension of <strong>[37718-11-9]1H-<strong>[37718-11-9]pyrazole-4-carboxylic acid</strong></strong> (50 g, 446 mmol) in 500 mL of DMF are added para-toluenesulfonic acid (8.48 g, 44 mmol) and DHP (132 mL, 1561 mmol). The reaction medium turns yellow and then black after stirring at room temperature for 20 hours. The reaction mixture is poured into saturated aqueous NaHCO3 solution and extracted with EtOAc. The aqueous phase is acidified to pH 3 by adding 6M hydrochloric acid solution. The precipitate formed is filtered off and washed with water and then dried under vacuum at 50C to give 61.2 g of a white powder (yield: 70%). LCMS (Method D): MH+= 197.1, RT = 0.60 min
70%	With toluene-4-sulfonic acid; In N,N-dimethyl-formamide; at 5 - 25℃; for 20h;	To a suspension of <strong>[37718-11-9]1H-<strong>[37718-11-9]pyrazole-4-carboxylic acid</strong></strong> (50 g, 446 mmol) in 500 mL of DMF are added para-toluenesulfonic acid (8.48 g, 44 mmol) and DHP (132 mL, 1561 mmol). The reaction medium turns yellow and then black after stirring at room temperature for 20 hours. The reaction mixture is poured into saturated aqueous NaHCO3 solution and extracted with EtOAc. The aqueous phase is acidified to pH 3 by adding 6M hydrochloric acid solution. The precipitate formed is filtered off and washed with water and then dried under vacuum at 50 C. to give 61.2 g of a white powder (yield: 70%). [0867] LCMS (Method D): MH+=197.1, RT=0.60 min
70%	With toluene-4-sulfonic acid; In N,N-dimethyl-formamide; at 20℃; for 20h;Darkness;	To a suspension of lH-<strong>[37718-11-9]pyrazole-4-carboxylic acid</strong> (50 g, 446 mmol) in 500 ml DMF was added p-toluenesulfonic acid(8.48 g, 44 mmol) and DHP (132 mL, 1561 mmol).The reaction medium turned yellow and then changed at room temperature for 20 hoursblack. The reaction mixture was poured into saturated aqueous NaHCO3 and extracted with EtOAc. The aqueous phase was added by the addition of 6M hydrochloric acid solutionTo pH = 3. The resulting precipitate was filtered off and washed with water and then dried in vacuo at 50 C to give 61.2 g of a white powder(Yield: 70%).

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CAS No.: 848818-59-7

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CAS No.: 848818-59-7

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[ 848818-59-7 ] Synthesis Path-Downstream 1~1

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
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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
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