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[ CAS No. 500205-59-4 ] {[proInfo.proName]}

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Product Details of [ 500205-59-4 ]

CAS No. :500205-59-4 MDL No. :MFCD16249642
Formula : C11H16FN3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 209.26 Pubchem ID :-
Synonyms :

Safety of [ 500205-59-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 UN#:3259
Hazard Statements:H302-H312-H315-H318-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 500205-59-4 ]

* 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 [ 500205-59-4 ]

[ 500205-59-4 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 500205-59-4 ]
  • C24H27FN8O [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: trifluoroacetic acid / iso-butanol / 18 h / 110 °C 2: trifluoroacetic acid / dichloromethane / 1 h / 20 °C
  • 2
  • [ 500205-59-4 ]
  • [ 1363161-03-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: trifluoroacetic acid / iso-butanol / 18 h / 110 °C 2: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 3: N-ethyl-N,N-diisopropylamine / dichloromethane / 0 - 20 °C
  • 4
  • [ 500205-59-4 ]
  • tert-butyl 2'-chloro-7'-cyclopentyl-2-oxo-5',7'-dihydrospiro[pyrrolidine-3,6'- pyrrolo[2,3-d]pyrimidine]-1 -carboxylate [ No CAS ]
  • 7'-cyclopentyl-2'-((2-fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)-5',7'-dihydrospiro[pyrrolidine-3,6'-pyrrolo[2,3-d]pyrimidin]-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
14% Stage #1: 2-fluoro-4-(4-methylpiperazin-1-yl)aniline; tert-butyl 2'-chloro-7'-cyclopentyl-2-oxo-5',7'-dihydrospiro[pyrrolidine-3,6'- pyrrolo[2,3-d]pyrimidine]-1 -carboxylate With tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate In 1,4-dioxane at 100℃; for 15h; Inert atmosphere; Stage #2: With trifluoroacetic acid In dichloromethane at 20℃; for 2h; 14 General Procedure A General procedure: Parts of the procedure were described in WO 2010020675, which is incorporated by reference herein for such teachings. A mixture of corresponding amine (1 .5 eq), amide (1 eq), BINAP (20 mole percent) and sodium-tert-butoxide (2 eq) in dioxane was degassed and Pd2(dba)3 (10 mole percent) was added under argon. The reaction mixture was heated to 100 °C for 2 h in an oil bath. After completion, the reaction mixture was quenched with MeOH, concentrated and purified using silica gel chromatography (0 to 100% MeOH in dichloromethane). The obtained residue was dissolved and stirred in 5 ml. of 30% TFA/DCM solution for 2 h at RT. The mixture was concentrated to dryness and treated with 7 N NH3/MbOH solution. The mixture was concentrated again and purified using a C18 column (0 to 100% CH3CN in H20 with 0.025% AcOH). The fractions containing desired compound were combined and lyophilized.
  • 5
  • [ 446-35-5 ]
  • [ 500205-59-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C / 1810.07 - 2068.65 Torr
Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 3 h / 50 °C 2: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 4 h / 25 °C / 775.74 Torr
  • 6
  • [ 109-01-3 ]
  • [ 500205-59-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C / 1810.07 - 2068.65 Torr
Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 3 h / 50 °C 2: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 4 h / 25 °C / 775.74 Torr
  • 7
  • (4-methylpiperazine-1-yl)-2-fluoronitrobenzene [ No CAS ]
  • [ 500205-59-4 ]
YieldReaction ConditionsOperation in experiment
83.37% With palladium 10% on activated carbon; hydrogen In tetrahydrofuran at 25℃; for 4h;
78% With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 3h; 1.2 Step 2: Synthesis of 16: To a solution of Compound 16c (3 g, 12.9 mmol) in methanol (100 mL) was added catalytic amount of 10% Pd/C-50% wet (2 g). The mixture was hydrogenated on a Parr apparatus at 35-40 psi for 3 h at RT. The reaction mixture was filtered through a pad of Celite and the filtrate was concentrated under reduced pressure to afford 16 as a solid (2.4 g, 78% yield). MS(ESI) m/z 210.2 [M+H]+. 1H NMR (600 MHz, DMSO-d6) d 6.71 (dd, J = 10.7, 2.5 Hz, 1H), 6.65-6.61 (m, 2H), 4.53 (s, 2H), 2.80 (s, 4H), 2.52-2.49 (m, 2H), 2.23 (s, 3H).
78% With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 3h; 1.2 Step 2: Synthesis of 16: To a solution of Compound 16c (3 g, 12.9 mmol) in methanol (100 ml.) was added catalytic amount of 10% Pd/C-50% wet (2 g). The mixture was hydrogenated on a Parr apparatus at 35-40 psi for 3 h at RT. The reaction mixture was filtered through a pad of Celite and the filtrate was concentrated under reduced pressure to afford 16 as a solid (2.4 g, 78% yield). MS(ESI) m/z 210.2 [M+H]+. 1 H NMR (600 MHz, DMSO-cfe) d 6.71 (dd, J = 10.7, 2.5 Hz, 1 H), 6.65-6.61 (m, 2H), 4.53 (s, 2H), 2.80 (s, 4H), 2.52-2.49 (m, 2H), 2.23 (s, 3H).
78% With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 3h; 1.2 Step 2: Synthesis of 16 : To a solution of Compound 16c (3 g, 12.9 mmol) in methanol (100 mL) was added catalytic amount of 10% Pd/C-50% wet (2 g). The mixture was hydrogenated on a Parr apparatus at 35-40 psi for 3 h at RT. The reaction mixture was filtered through a pad of Celite and the filtrate was concentrated under reduced pressure to afford 16 as a solid (2.4 g, 78% yield). MS(ESI) m/z 210.2 [M+H]+. 1H NMR (600 MHz, DMSO-cfe) d 6.71 (dd, J = 10.7, 2.5 Hz, 1H), 6.65-6.61 (m, 2H), 4.53 (s, 2H), 2.80 (s, 4H), 2.52-2.49 (m, 2H), 2.23 (s, 3H).
78% With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 3h; 1.2 Step 2: Synthesis of 16: To a solution of Compound 16c (3 g, 12.9 mmol) in methanol (100 ml.) was added catalytic amount of 10% Pd/C-50% wet (2 g). The mixture was hydrogenated on a Parr apparatus at 35-40 psi for 3 h at RT. The reaction mixture was filtered through a pad of Celite and the filtrate was concentrated under reduced pressure to afford 16 as a solid (2.4 g, 78% yield). MS(ESI) m/z 210.2 [M+H]+. 1H NMR (600 MHz, DMSO-cfe) d 6.71 (dd, J= 10.7, 2.5 (0556) Hz, 1 H), 6.65-6.61 (m, 2H), 4.53 (s, 2H), 2.80 (s, 4H), 2.52-2.49 (m, 2H), 2.23 (s, 3H).

  • 8
  • [ 109-01-3 ]
  • [ 446-35-5 ]
  • [ 500205-59-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C / 1810.07 - 2068.65 Torr
Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C / 1810.07 - 2068.65 Torr
Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 20 °C / 1810.07 - 2068.65 Torr
  • 9
  • [ 500205-59-4 ]
  • 6-(2-chloro-5-methylpyrimidin-4-yl)-1-isopropyl-1H-pyrazolo[4,3-b]pyridine [ No CAS ]
  • N-(2-fluoro-4-(4-methylpiperazin-1-yl)phenyl)-4-(1-isopropyl-1H-pyrazolo[4,3-b]pyridin-6-yl)-5-methylpyrimidin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% With tris-(dibenzylideneacetone)dipalladium(0); Cs2CO3; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In 1,4-dioxane at 100 - 103℃; Inert atmosphere; 4.1.26. General synthetic procedure for compounds 10a-10f, 14a-14c,15a-15i, 23a-23v and 24a-24j. General procedure: Corresponding pyrimidine intermediates (1 equiv), corresponding aromatic amine intermediates (1.3 equiv), Pd2(dba)3 (0.05 - 0.15equiv), Xantphos (0.1 - 0.3 equiv) and Cs2CO3 (2 - 2.5 equiv) were dissolved in dioxane. The reaction liquid was stirred under nitrogen atmosphere at 100-103 C for 4 - 12 h. After the reaction was complete, the reaction liquid was concentrated under reduced pressure and purifiedby silica gel column with the mobile phase system (DCM/MeOH =(99:1) - (80:20)). Finally, the target compounds 10a-10f, 14a-14c, 15a-15i, 23c-23v and 24a-24j were obtained. Synthesis of 23a and 23b also required removal of the Boc protecting group, which was consistent with synthesis of intermediate 3.
48% With tris-(dibenzylideneacetone)dipalladium(0); Cs2CO3; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In 1,4-dioxane at 100 - 103℃; Inert atmosphere; 4.1.26. General synthetic procedure for compounds 10a-10f, 14a-14c,15a-15i, 23a-23v and 24a-24j. General procedure: Corresponding pyrimidine intermediates (1 equiv), corresponding aromatic amine intermediates (1.3 equiv), Pd2(dba)3 (0.05 - 0.15equiv), Xantphos (0.1 - 0.3 equiv) and Cs2CO3 (2 - 2.5 equiv) were dissolved in dioxane. The reaction liquid was stirred under nitrogen atmosphere at 100-103 C for 4 - 12 h. After the reaction was complete, the reaction liquid was concentrated under reduced pressure and purifiedby silica gel column with the mobile phase system (DCM/MeOH =(99:1) - (80:20)). Finally, the target compounds 10a-10f, 14a-14c, 15a-15i, 23c-23v and 24a-24j were obtained. Synthesis of 23a and 23b also required removal of the Boc protecting group, which was consistent with synthesis of intermediate 3.
  • 10
  • [ 500205-59-4 ]
  • 5'-(4-fluorophenyl)-3'-isopropyl-1-((2-(trimethylsilyl)ethoxy)methyl)-1H,3'H-[2,4'-biimidazole]-4-carboxylic acid [ No CAS ]
  • N-(2-fluoro-4-(4-methylpiperazin-1-yl)phenyl)-5‘-(4-fluorophenyl)-3‘-isopropyl-1-((2-(trimethylsilyl)ethoxy)methyl)-1H,3‘H-[2,4‘-biimidazole]-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
96.9% With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 25℃; for 2h;
  • 11
  • [ 500205-59-4 ]
  • N-(2-fluoro-4-(4-methylpiperazin-1-yl)phenyl)-5‘-(4-fluorophenyl)-3‘-isopropyl-1H,3‘H-[2,4‘-biimidazole]-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 2 h / 25 °C 2: trifluoroacetic acid / dichloromethane / 3 h / 25 °C
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