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[ CAS No. 63680-90-0 ] {[proInfo.proName]}

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Chemical Structure| 63680-90-0
Chemical Structure| 63680-90-0
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Product Details of [ 63680-90-0 ]

CAS No. :63680-90-0 MDL No. :MFCD01693693
Formula : C3H5Cl2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :AXDDRARIOLEYKW-UHFFFAOYSA-N
M.W : 154.00 Pubchem ID :114019
Synonyms :

Calculated chemistry of [ 63680-90-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.97
TPSA : 54.7 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 0.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.29 mg/ml ; 0.00839 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.38 mg/ml ; 0.00893 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.44
Solubility : 5.59 mg/ml ; 0.0363 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 63680-90-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 63680-90-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 63680-90-0 ]

[ 63680-90-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 63680-90-0 ]
  • [ 71902-33-5 ]
  • [ 1374320-73-6 ]
YieldReaction ConditionsOperation in experiment
79% With caesium carbonate; In N,N-dimethyl-formamide; at 70℃; for 12h; Example 19Preparation of 3-chloro-1-(5-fluoropyridin-3-yl)-1H-pyrazol-4-amineTo a stirred solution of 5-chloro-1H-pyrazol-4-amine, HCl (2 g, 12.99 mmol) and cesium carbonate (8.89 g, 27.3 mmol) in DMF (13 mL) was added <strong>[71902-33-5]3,5-difluoropyridine</strong> (1.794 g, 15.58 mmol) and the mixture heated at 70° C. for 12 h.The mixture was cooled to room temperature and filtered.The solids were washed with copious amount of ethyl acetate.The filtrates was washed with brine, dried over anhydrous MgSO4 and concentrated in vacuo to give a brown solid.This solid was dissolved in ethyl acetate and the resulting solution was saturated with hexanes to precipitate 3-chloro-1-(5-fluoropyridin-3-yl)-1H-pyrazol-4-amine (2.31 g, 10.32 mmol, 79percent yield) as a brown solid: 1H NMR (400 MHz, DMSO-d6) delta 8.89-8.82 (m, 1H), 8.45 (d, J=2.5 Hz, 1H), 8.07 (d, J=10.4 Hz, 1H), 7.94 (s, 1H), 4.51 (s, 2H); EIMS (m/z) 213 ([M+1]+).3-Bromo-1-(5-fluoropyridin-3-yl)-1H-pyrazol-4-amine was prepared from the corresponding pyrazole as described in Example 19: mp 164-165° C.; 1H NMR (400 MHz, CDCl3) delta 8.65 (d, J=1.7 Hz, 1H), 8.36 (d, J=2.5 Hz, 1H), 7.76 (dd, J=5.9, 3.6 Hz, 1H), 7.48 (s, 1H), 3.22 (s, 2H).
79% With caesium carbonate; In N,N-dimethyl-formamide; at 70℃; for 12h; Example 19 Preparation of 3-chloro-1-(5-fluoropyridin-3-yl)-1H-pyrazol-4-amine To a stirred solution of 5-chloro-1H-pyrazol-4-amine, HCl (2 g, 12.99 mmol) and cesium carbonate (8.89 g, 27.3 mmol) in DMF (13 mL) was added <strong>[71902-33-5]3,5-difluoropyridine</strong> (1.794 g, 15.58 mmol) and the mixture heated at 70° C. for 12 h. The mixture was cooled to room temperature and filtered. The solids were washed with copious amount of ethyl acetate. The filtrates was washed with brine, dried over anhydrous MgSO4 and concentrated in vacuo to give a brown solid. This solid was dissolved in ethyl acetate and the resulting solution was saturated with hexanes to precipitate 3-chloro-1-(5-fluoropyridin-3-yl)-1H-pyrazol-4-amine (2.31 g, 10.32 mmol, 79percent yield) as a brown solid: 1H NMR (400 MHz, DMSO-d6) delta 8.89-8.82 (m, 1H), 8.45 (d, J=2.5 Hz, 1H), 8.07 (d, J=10.4 Hz, 1H), 7.94 (s, 1H), 4.51 (s, 2H); EIMS (m/z) 213 ([M+1]+). 3-Bromo-1-(5-fluoropyridin-3-yl)-1H-pyrazol-4-amine was prepared from the corresponding pyrazole as described in Example 19: mp 164-165° C.; 1H NMR (400 MHz, CDCl3) delta 8.65 (d, J=1.7 Hz, 1H), 8.36 (d, J=2.5 Hz, 1H), 7.76 (dd, J=5.9, 3.6 Hz, 1H), 7.48 (s, 1H), 3.22 (s, 2H).
  • 2
  • [ 63680-90-0 ]
  • [ 71902-33-5 ]
  • [ 1374320-73-6 ]
YieldReaction ConditionsOperation in experiment
79% With caesium carbonate; In N,N-dimethyl-formamide; at 70℃; for 12h; To a stirred solution of 5-chloro-1H-pyrazol-4-amine, HCl (2 g, 12.99 mmol) and cesium carbonate (8.89 g, 27.3 mmol) in DMF (13 mL) was added <strong>[71902-33-5]3,5-difluoropyridine</strong> (1.794 g, 15.58 mmol) and the mixture heated at 70° C. for 12 h. The mixture was cooled to room temperature and filtered. The solids were washed with copious amount of ethyl acetate. The filtrates was washed with brine, dried over anhydrous MgSO4?and concentrated in vacuo to give a brown solid. This solid was dissolved in ethyl acetate and the resulting solution was saturated with hexanes to precipitate 3-chloro-1-(5-fluoropyridin-3-yl)-1H-pyrazol-4-amine (2.31 g, 10.32 mmol, 79percent yield) as a brown solid:?1H NMR (400 MHz, DMSO-d6) delta 8.89-8.82 (m, 1H), 8.45 (d, J=2.5 Hz, 1H), 8.07 (d, J=10.4 Hz, 1H), 7.94 (s, 1H), 4.51 (s, 2H); EIMS (m/z) 213 ([M+1]+).
  • 3
  • [ 2075-46-9 ]
  • [ 28466-26-4 ]
  • [ 63680-90-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; triethylsilane; 5% palladium on Al2O3; In ethanol; water; at 15℃; for 72h;Inert atmosphere; Example 1 3-chloro-1H-pyrazol-4-amine hydrochloride (1a) A 1000-mL, multi-neck cylindrical jacketed reactor, fitted with a mechanical stirrer, temperature probe and nitrogen (N2) inlet, was charged with 4-nitropyrazole (50.0 g, 429 mmol) and palladium on alumina (5 wt %, 2.5 g). Ethanol (150 mL) was added, followed by a slow addition of concentrated hydrochloric acid (37 wt %, 180 mL). The reaction was cooled to 15 C., and triethylsilane (171 mL, 1072 mmol) was added slowly via addition funnel over 1 hour, while maintaining the internal temperature at 15 C. The reaction was stirred at 15 C. for 72 hours, after which the reaction mixture was filtered through a Celite pad and the pad was rinsed with warm ethanol (40 C., 2*100 mL). The combined filtrates were separated and the aqueous layer (bottom layer) was concentrated to ?100 mL. Acetonitrile (200 mL) was added and the resulting suspension was concentrated to ?100 mL. Acetonitrile (200 mL) was added and the resulting suspension was concentrated to ?100 mL. Acetonitrile (200 mL) was added and the resulting suspension was stirred at 20 C. for 1 hour and filtered. The filter cake was rinsed with acetonitrile (2*100 mL) and dried under vacuum at 20 C. to afford a white solid (?10:1 mixture of 1a and 1H-pyrazole-4-amine, 65.5 g, 99%): 1H NMR (400 MHz, DMSO-d6) delta 10.52 (bs, 3H), 8.03 (s, 1H) EIMS m/z 117 ([M]+).
With hydrogenchloride; triethylsilane; 5% palladium on Al2O3; In ethanol; water; at 15℃; for 73h;Inert atmosphere; Example 1 3-chloro-1H-pyrazol-4-amine hydrochloride (1a) [0019] nitrogen (N2) inlet, was charged with 4-nitropyrazole (50.0 g, 429 mmol) and palladium on alumina (5 weight %, 2.5 g). Ethanol (150 mL) was added, followed by a slow addition of concentrated hydrochloric acid (37%, 180 mL). The reaction was cooled to 15 C., and triethylsilane (171 mL, 1072 mmol) was added slowly via addition funnel over 1 hour, while maintaining the internal temperature at 15 C. The reaction was stirred at 15 C. for 72 hours, after which the reaction mixture was filtered through a Celite pad and the pad was rinsed with warm ethanol (40 C., 2×100 mL). The combined filtrates were separated and the aqueous layer (bottom layer) was concentrated to 100 mL. Acetonitrile (200 mL) was added and the resulting suspension was concentrated to 100 mL. Acetonitrile (200 mL) was added and the resulting suspension was concentrated to 100 mL. Acetonitrile (200 mL) was added and the resulting suspension was stirred at 20 C. for 1 hour and filtered. The filter cake was rinsed with acetonitrile (2×100 mL) and dried under vacuum at 20 C. to afford a white solid (10:1 mixture of 1a and 1H-pyrazol-4-amine, 65.5 g, 99%): 1H NMR (400 MHz, DMSO-d6) delta 10.52 (bs, 3H), 8.03 (s, 1H) EIMS: m/z 117.
With hydrogenchloride; triethylsilane; Pd/Al2O3; In ethanol; water; at 15℃; for 73h; Example 1 3-Chloro-1H-pyrazol-4-amine hydrochloride (1a) A 1000-mL, multi-neck cylindrical jacketed reactor, fitted with a mechanical stirrer, temperature probe and nitrogen (N2) inlet, was charged with 4-nitropyrazole (50.0 g, 429 mmol) and palladium on alumina (5 wt %, 2.5 g). Ethanol (150 mL) was added, followed by a slow addition of concentrated hydrochloric acid (37 wt %, 180 mL). The reaction was cooled to 15 C., and triethylsilane (171 mL, 1072 mmol) was added slowly via addition funnel over 1 hour, while maintaining the internal temperature at 15 C. The reaction was stirred at 15 C. for 72 hours, after which the reaction mixture was filtered through a Celite pad and the pad was rinsed with warm ethanol (40 C., 2*100 mL). The combined filtrates were separated and the aqueous layer (bottom layer) was concentrated to ?100 mL. Acetonitrile (200 mL) was added and the resulting suspension was concentrated to ?100 mL. Acetonitrile (200 mL) was added and the resulting suspension was concentrated to ?100 mL. Acetonitrile (200 mL) was added and the resulting suspension was stirred at 20 C. for 1 hour and filtered. The filter cake was rinsed with acetonitrile (2*100 mL) and dried under vacuum at 20 C. to afford a white solid (?10:1 mixture of 1a and 1H-pyrazol-4-amine, 65.5 g, 99%): 1H NMR (400 MHz, DMSO-d6) delta 10.52 (bs, 3H), 8.03 (s, 1H); EIMS m/z 117 ([M]+).
  • 4
  • [ 2075-46-9 ]
  • [ 63680-90-0 ]
  • [ 4331-28-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; triethylsilane; Pd/Al2O3; In ethanol; water; at 15.0℃; for 73h;Inert atmosphere; A 1000-mL, multi-neck cylindrical jacketed reactor, fitted with a mechanical stirrer, temperature probe and nitrogen inlet, was charged with 4-nitropyrazole (50.0 g, 429 mmol) and palladium on alumina (5 wt %, 2.5 g). Ethanol (150 mL) was added, followed by a slow addition of concentrated hydrochloric acid (37 wt %, 180 mL). The reaction was cooled to 15 C., and triethylsilane (171 mL, 1072 mmol) was added slowly via addition funnel over 1 hour, while maintaining the internal temperature at 15 C. The reaction was stirred at 15 C. for 72 hours, after which the reaction mixture was filtered through a Celite pad and the pad was rinsed with warm ethanol (40 C., 2×100 mL). The combined filtrates were separated and the aqueous layer (bottom layer) was concentrated to 100 mL. Acetonitrile (200 mL) was added and the resulting suspension was stirred at 20 C. for 1 hour and filtered. The filter cake was rinsed with acetonitrile (2×100 mL) and dried under vacuum at 20 C. to afford a white solid (10:1 mixture of 1a and 1H-pyrazol-4-amine, 65.5 g, 99%): 1H NMR (400 MHz, DMSO-d6) delta 10.52 (bs, 3H), 8.03 (s, 1H); EIMS m/z 117 ([M]+).
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