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Chemistry
Organometallic Reagents
Organoboron
3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
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[ CAS No. 1035235-29-0 ] {[proInfo.proName]}

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Chemical Structure| 1035235-29-0
Chemical Structure| 1035235-29-0
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Quality Control of [ 1035235-29-0 ]

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SDS Specification
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Product Details of [ 1035235-29-0 ]

CAS No. :1035235-29-0 MDL No. :MFCD09998162
Formula : C13H15BFNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FEUINZSEHIJUBU-UHFFFAOYSA-N
M.W : 247.07 Pubchem ID :44755210
Synonyms :

Calculated chemistry of [ 1035235-29-0 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.59
TPSA : 42.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.132 mg/ml ; 0.000534 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.132 mg/ml ; 0.000535 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.0106 mg/ml ; 0.0000429 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.04

Safety of [ 1035235-29-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1035235-29-0 ]

* 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 [ 1035235-29-0 ]

[ 1035235-29-0 ] Synthesis Path-Downstream   1~25

  • 1
  • [ 133059-44-6 ]
  • [ 73183-34-3 ]
  • [ 1035235-29-0 ]
YieldReaction ConditionsOperation in experiment
98% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 110℃;Inert atmosphere; E2-1 was synthesized by suspending <strong>[133059-44-6]4-bromo-3-fluorobenzonitrile</strong> (CAS 133059-44-6, 1.0 eq.), bis(pinacolato)diboron (CAS 73183-34-3, 1.2 eq.) ), [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II) (Pd(dppf)Cl2, CAS 72287-26-4, 0.026 eq) and potassium acetate (CAS 127-08-2, 3 equiv.) in dry dioxane under nitrogen atmosphere and stirring (1 to 2 hours) at 110 C. Then, activated carbon and Celite (kieselgur) were added, and the mixture was stirred at 110 C for 20 minutes, followed by high temperature filtration. After concentrating the filtrate under reduced pressure,E2-1 was obtained as a solid, (98% yield).
85% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 90℃; for 6h;Inert atmosphere; Under an argon atmosphere, to a 500 mL, three-neck flask, 5.00 g of <strong>[133059-44-6]4-bromo-3-fluorobenzonitrile</strong>, 6.35 g of bis(pinacolato)diboron, 2.04 g of a [1,1?-bis(diphenylphosphino)ferrocene]dichloropalladium(II) dichloromethane adduct, and 4.91 g of potassium acetate were added and dissolved in 130 mL of 1,4-dioxane, followed by stirring at about 90 C. for about 6 hours. After dissipating heat, water was added, and extraction with CH2Cl2 was conducted. An organic layer was separated and dried with MgSO4, and solvents were removed by distillation under a reduced pressure. The crude product thus obtained was separated by silica gel column chromatography to obtain 5.25 g (yield 85%) of Intermediate A. The molecular weight of Intermediate A measured by FAB-MS was 247.
55% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100℃; for 16h;Inert atmosphere; To a stirring solution of <strong>[133059-44-6]4-bromo-3-fluorobenzonitrile</strong> 79 (15 g, 75.0 mmol) in 1,4-dioxane (200 mL) under inert atmosphere were added bis pinacolato diboron (28.56 g, 112.5mmol), potassium acetate (25.76 g, 262.5 mmol) at RT and purged under argon atmosphere for20 mm; to this was added Pd(dppf)2C12 (5.5 g, 7.51 mmol) and purged under argon atmospherefor 20 mm, heated to 100 C and stirred for 16 h. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was filtered through celite, washed with EtOAc (2 x 500 mL). The filtrate was concentrated in vacuo and the residue was diluted with H20 (500 mL) and extracted with EtOAc (2 x 700 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to obtain the crude. The crude was purifiedthrough silica gel flash column chromatography using 15-20% EtOAc/ hexanes to afford compound 80 (10.2 g, 55%) as an off-white solid. TLC: 20% EtOAc/ hexanes (Rf: 0.3); ?HNMR (DMSO-d6, 400 MHz): oe 7.82-7.75 (m, 2H), 7.67 (dd, J = 7.7, 1.4 Hz, 1H), 1.30 (s, 12H).
37% With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In N,N-dimethyl-formamide; at 85℃; for 4h; 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile A solution of <strong>[133059-44-6]4-bromo-3-fluorobenzonitrile</strong> (6.34 mmol), bis(pinacolato)diboron (8.16 mmol) and potassium acetate (19.9 mmol) in DMF (30 mL) was degassed. To this solution was added PdCl2dppf (1:1 complex with DCM, 0.3 mmol). The reaction mixture was heated at 85 C. for 4 hr and then allowed to cool to rt and diluted with EtOAc. The solution was washed with water and brine, dried over Na2SO4, filtered and concentrated. The residue was purified by column chromatography to give 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (0.29 g, 37%) as a white solid.
With sodium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,2-dimethoxyethane; at 150℃; for 1h;Microwave; Intermediate 1 4-Bromo-3-fluorobenzonitrile (1.61g, 8.1mmol) was combined with bis(pinacolato)diboron (2.05g, 8.1mmol), NaOAc (0.79g, 9.6mmol) and Pd(dppf)Cl2 (0.18g, 0.24mmol) in DME (lOmL). The mixture was heated by microwave at 150 C lh, concentrated, andchromatographed on silica (0-10% EtOAc/hexane) to give Intermediate P-l as a colorless oil.
With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In N,N-dimethyl-formamide; at 20 - 85℃; for 0.5h;Inert atmosphere; 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrileA mixture of <strong>[133059-44-6]4-bromo-3-fluorobenzonitrile</strong> (14.0 g), 1,1'-bis(diphenylphosphino)ferrocenepalladium(II) chloride (2.89 g), potassium acetate (20.6 g) and bis(pinacolato)diboron (26.7 g) in DMF (300 mL) was stirred at room temperature for 30 min under a nitrogen atmosphere, and at 85 C. overnight. The reaction mixture was allowed to cool to room temperature and diluted with water, and the mixture was extracted with ethyl acetate. The organic layer was separated, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (17.2 g).1H NMR (400 MHz, CDCl3) delta 1.26 (12H, s), 7.32 (1H, dd, J=1.2, 8.4 Hz), 7.43 (1H, dd, J=1.2, 7.6 Hz), 7.84 (1H, dd, J=6.0, 7.6 Hz).

Reference： [1]Patent: KR2020/21892,2020,A .Location in patent: Paragraph 0557-0558
[2]Patent: US2019/296247,2019,A1 .Location in patent: Paragraph 0117; 0118
[3]Patent: WO2018/53157,2018,A1 .Location in patent: Page/Page column 113; 114
[4]Patent: US2008/171754,2008,A1 .Location in patent: Page/Page column 104-105
[5]Patent: WO2011/159657,2011,A1 .Location in patent: Page/Page column 53-54
[6]Patent: US2012/59030,2012,A1 .Location in patent: Page/Page column 71
  • 2
  • [ 1035235-29-0 ]
  • [ 1255713-75-7 ]
  • [ 1255869-47-6 ]
YieldReaction ConditionsOperation in experiment
56% With sodium carbonate In water; N,N-dimethyl-formamide at 100℃; for 2h; Inert atmosphere; 34.2 (General Suzuki reaction procedure 2) A mixture of 3~Ffuoro-4-(4,4,5,5-tetramethyl- [1,3,2]dioxaborolan-2-yl)-benzonitrile (333 mg, 1.35 mmol), N-((5-bromopyridin-3- yl)(cyclopropyl)methyl) ethanesulfonamide (430 mg, 1.35 mmoi), PdCI2(PPh3J2 (77 mg,0.10 mmol) and Na2CO3 (2M in water, 1.35 ml, 2.70 mmot) in DMF{6 mL) heated at 10O0C under N2 for 2h. The solvent was removed in vacuo, and the residue was purified by flash column (EtOAc/Heptane, v/v, 0-50%) to give the title compound (270 mg, 56% yield); ESI-MS mlr. 360 [M+1] 1HNMR (MeOD1 400 MHz) δ 8.72 (1H, d, J- 2.0Hz)1 8.71 (1H, d. J« 2.0Hz)1 8.17 (1H, bs), 7.83-7.75 (3H1 m). 3.95 (1H. d, J= 8.8Hz), 3.52 (3H, s), 3.05-2.92 (2H1 m), 1.32-1.28 (1H. m), 1.30 (1H. t, J= 7.2Hz), 0.80-0.76 (1H1 m), 0.67-0.61 (2H, mi), 0.52-0.48 (1H, m). Enantiomers were separated by chiral HPLC (Chiraipak AS-H, EtOH/Heptane, v/v, 30/70) to the first peak (enantiomer 1, t ~ 9.68min), and the second peak (enantiomer 2, t « 13.68min).
Reference： [1]Current Patent Assignee: Novartis (w/o Sandoz); NOVARTIS AG - WO2010/130796, 2010, A1 Location in patent: Page/Page column 83-84
  • 3
  • [ 1035235-29-0 ]
  • 1-(3-bromopyridin-4-yl)ethan-1-ol [ No CAS ]
  • [ 1308669-18-2 ]
YieldReaction ConditionsOperation in experiment
11% With sodium carbonate In N,N-dimethyl-formamide at 100℃; for 4h; Inert atmosphere; 21 Example 21 : Synthesis of 3-Fluoro-4-[4- 1 ~hydroxy-ethyl)-pyridin-3-yl]-benzonitrjle To the solution of 3-Fluoro-4-(4,4,5,5-tetramethyl-[1 ,3,2]dioxaborolan-2-yl)-benzonitrile (306 mg, 1.24 mmol), 1-(3-Bromo-pyridin-4-yl)-ethanol (250 mg, 1.24 mmol) and PdCI2(dppf). CH2CI2 adduct (81 mg, 0.10 mmol) in DMF (6 mL) was added 2M Na2C03 solution (1.55 ml, 3.09 mmol) under Nitrogen atmosphere. The mixture was stirred and heated at 100°C for 4hrs. After letting cool to room temperature, solvent was removed in vacuo. The resulting residue was dissolved in DCM and saturated NH CI solution. After extraction with DCM and separation, the combined extracts were concentrated and purified by ISCO 12g(10%MeOH DCM = 0-25%) to give 3-Fluoro-4-[4-(1-hydroxy-ethyl)-pyridin-3-yl]-benzonitrile (35 mg, 11%) as colorless solid; ESI-MS m/z: 243 [M+1]+, Retention time 1.19min. -NMR (MeOD, 400 MHz) δ 1.26 (d, J= 6.8 Hz, 3H), 4.71 (q, J= 6.8 Hz, H), 7.55 (t, J= 8.0 Hz, 1H), 7.71 (dd, J= 8.0, 1.6 Hz, 1 H), 7.74 (d, J= 9.6 Hz, 1H), 7.75 (d, J= 5.2 Hz, 1H), 8.33 (s, 1 H), 8.62 (d, J= 5.2 Hz, 1H).
Reference： [1]Current Patent Assignee: Novartis (w/o Sandoz); NOVARTIS AG - WO2011/61168, 2011, A1 Location in patent: Page/Page column 65
  • 4
  • [ 1035235-29-0 ]
  • [ 1352812-55-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane; water / 18 h / 100 °C 2: hydrogenchloride / dichloromethane; 1,4-dioxane / 2 h 3: triethylamine / dichloromethane / 1 h
Reference： [1]Current Patent Assignee: MERCK & CO INC - WO2011/159657, 2011, A1
  • 5
  • [ 1035235-29-0 ]
  • [ 1352813-03-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane; water / 18 h / 100 °C 2: hydrogenchloride / dichloromethane; 1,4-dioxane / 2 h
Reference： [1]Current Patent Assignee: MERCK & CO INC - WO2011/159657, 2011, A1
  • 6
  • [ 1035235-29-0 ]
  • [ 1352813-02-5 ]
  • [ 1352812-53-3 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In 1,4-dioxane; water at 100℃; for 18h; 1.3 Step 3. Compound 1-4 (0.30g, 0.66mmol) was combined with Intermediate P-l (0.24g, 0.98mmol), 2C03 (0.18g, 1.3mmol) and Pd(dppf)Cl2 (0.048g, 0.066mmol) in dioxane (4.0mL) and water (0.3mL). The mixture was heated at 100 °C 18h, concentrated, and purified by PLC to yield Compound 1 as a white solid, LC-MS: m/e 497 (M+l).
Reference： [1]Current Patent Assignee: MERCK & CO INC - WO2011/159657, 2011, A1 Location in patent: Page/Page column 54
  • 7
  • [ 22282-99-1 ]
  • [ 1035235-29-0 ]
  • [ 1363148-60-0 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate In water; N,N-dimethyl-formamide at 80℃; for 0.5h; Inert atmosphere; 174.B 3-fluoro-4-(2-methylpyridin-4-yl)benzonitrileA mixture of 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (14.0 g), 4-bromo-2-methylpyridine (5.84 mL), tetrakis(triphenylphosphine)palladium(0) (5.24 g) and 2N aqueous sodium carbonate solution (91 mL) in 1,2-dimethoxyethane (20 mL) was stirred at 80° C. for 30 min under a nitrogen atmosphere. The reaction mixture was allowed to cool to room temperature, and diluted with water, and the mixture was extracted with ethyl acetate. The organic layer was separated, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (6.41 g).1H NMR (400 MHz, CDCl3) δ 2.65 (3H, s), 7.27 (1H, s), 7.32 (1H, s), 7.50 (1H, d, J=10.4 Hz), 7.57-7.58 (2H, m), 8.62 (1H, d, J=5.2 Hz).
Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - US2012/59030, 2012, A1 Location in patent: Page/Page column 71
  • 8
  • [ 1035235-29-0 ]
  • 6-(4-bromo-5-methoxy-1H-pyrazol-1-yl)-N-(3-methoxypropyl)nicotinamide [ No CAS ]
  • 6-(4-(4-cyano-2-fruorophenyl)-5-methoxy-1H-pyrazol-1-yl)-N-(3-methoxypropyl)nicotinamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium hydrogencarbonate In 1,4-dioxane; water at 110℃; for 1h; Microwave irradiation; 213 Combined 6-(4-bromo-5-methoxy-lH-pyrazol-l-yl)-N-(3- methoxypropyl)nicotinamide (60 mg, 0.163 mmol), 3-fluoro-4-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)benzonitrile (120 mg, 0.488 mmol), PdCl2(dppf)- CH2C12 adduct (19.91 mg, 0.024 mmol) and sodium bicarbonate (68.3 mg, 0.813 mmol) in dioxane (0.6 mL) and water (0.15 mL) and heated at 1 10°C for 1 h in the microwave. The reaction mixture was diluted with EtOAc, concentrated onto Celite, and purified on a 10 g NH silica gel column eluted with 0 to 80% EtOAc in hexanes to give 6-(4-(4-cyano-2-fruorophenyl)-5-methoxy- lH-pyrazol-l-yl)-N-(3-methoxypropyl)nicotinamide as a white solid. MS m/z 410 [M+H]+.
Reference： [1]Current Patent Assignee: ENERSYS; TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2014/160810, 2014, A1 Location in patent: Paragraph 0939
  • 9
  • [ 1035235-29-0 ]
  • methyl 6-(4-bromo-5-methoxy-1H-pyrazol-1-yl)nicotinate [ No CAS ]
  • methyl 6-(4-(4-cyano-2-fluorophenyl)-5-methoxy-1H-pyrazol-1-yl)nicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); sodium hydrogencarbonate In 1,4-dioxane; water at 110℃; for 0.5h; Microwave irradiation; Preparation 32 methyl 6-(4-(4-cyano-2-fluorophenyl)-5-methoxy-lH-pyrazol-l- yl)nicotinate Preparation 32 methyl 6-(4-(4-cyano-2-fluorophenyl)-5-methoxy-lH-pyrazol-l- yl)nicotinate [0199] Combined methyl 6-(4-bromo-5-methoxy-lH-pyrazol-l-yl)nicotinate (1.0 g, 3.20 mmol), 3-fluoro-4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)benzonitrile (1.583 g, 6.41 mmol), dichloro[l, l'-bis(di-t-butylphosphino)ferrocene]palladium(II) (0.209 g, 0.320 mmol) and sodium bicarbonate (1.346 g, 16.02 mmol) in dioxane (10 mL) and water (2.5 mL) and heated at 1 10°C for 30 min in the microwave. The reaction was diluted with EtOAc, concentrated on Celite and purified on a 100 g NH column (Moritex) eluted with 10 to 80% EtOAc in hexanes to give the title compound (1.0 g) which was used without further purification. MS m/z 353 [M+H]+. XH NMR (400 MHz, DMSO-i/6) δ ppm 3.90 (s, 3 H) 3.92 (s, 3 H) 7.81 (dd, J=8.1, 1.8 Hz, 1 H) 7.89 - 7.98 (m, 2 H) 8.00 (dd, J=10.7, 1.6 Hz, 1 H) 8.09 (d, J=3.0 Hz, 1 H) 8.51 (dd, J=8.6, 2.3 Hz, 1 H) 9.08 (dd, J=2.3, 0.5 Hz, 1 H).
Reference： [1]Current Patent Assignee: ENERSYS; TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2014/160810, 2014, A1 Location in patent: Paragraph 0198; 0199
  • 10
  • [ 1035235-29-0 ]
  • 6-(4-(4-cyano-2-fluorophenyl)-5-hydroxy-1H-pyrazol-1-yl)-N-((1s,4s)-4-methoxycyclohexyl)nicotinamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydrogencarbonate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II) / water; 1,4-dioxane / 0.5 h / 110 °C / Microwave irradiation 2.1: lithium chloride / 1-methyl-pyrrolidin-2-one / 16 h / 60 °C 2.2: 4 h / 20 °C 3.1: N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 24 h
Reference： [1]Current Patent Assignee: ENERSYS; TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2014/160810, 2014, A1
  • 11
  • [ 1035235-29-0 ]
  • 6-(4-(4-cyano-2-fluorophenyl)-5-hydroxy-1H-pyrazol-1-yl)nicotinic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydrogencarbonate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II) / water; 1,4-dioxane / 0.5 h / 110 °C / Microwave irradiation 2.1: lithium chloride / 1-methyl-pyrrolidin-2-one / 16 h / 60 °C 2.2: 4 h / 20 °C
Reference： [1]Current Patent Assignee: ENERSYS; TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2014/160810, 2014, A1
  • 12
  • [ 1035235-29-0 ]
  • tert-butyl ((2-chlorothiazol-5-yl)methyl)carbamate [ No CAS ]
  • tert-butyl ((2-(4-cyano-2-fluorophenyl)thiazol-5-yl)methyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate In 1,2-dimethoxyethane; water at 100℃; for 16h; Inert atmosphere; Sealed tube; 13 Synthesis of tert-butyl ((2-(4-cyano-2-fluorophenyl) thiazol-5-yl) methyl) carbamate (81): To a stirring solution of compound 75 (8 g, 32.16 mmol) in 1, 2-dimethoxy ethane:H20 (4: 1, 100 mL) under inert atmosphere were added compound 80 (10.4 g, 42.09 mmol), sodium carbonate (12 g, 113.20 mmol) in a sealed tube at RT and purged under argon atmosphere for 15 mm, added Pd(dppf)C12 (2.36 g, 3.22 mmol) and heated to 100 °C and stirred for 16 h. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was diluted with water (100 mL) and extracted with EtOAc (2 x 800 mL). Thecombined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to obtain the crude. The crude was purified through silica gel flash column chromatography using 25-30% EtOAc/ hexanes and triturated using 10% EtOAc/ hexanes to afford compound 81 (6.5 g, 61%) as an off-white solid. TLC: 30% EtOAc/ hexanes (Rf: 0.3); ‘H-NMR (DMSO-d6, 400 MHz): ö 8.36 (t, J= 7.9 Hz, 1H), 8.10 (dd, J= 11.3, 1.4 Hz, 1H), 7.91 (d, J= 2.4 Hz, 1H), 7.83(dd, J = 8.2, 1.6 Hz, 1H), 7.62 (br t, J = 5.5 Hz, 1H), 4.40 (br d, J = 5.9 Hz, 2H), 1.40 (s, 9H); LC-MS: 94.47%; 333.9 (M+1) (column; Ascentis Express C18, (50 x 3.0 mm, 2.7 jim); RT 2.61 mm. 0.025% Aq. TFA +5% ACN: ACN +5% 0.025% Aq. TFA, 1.2 mL/min).
Reference： [1]Current Patent Assignee: ASSEMBLY BIOSCIENCES, INC. - WO2018/53157, 2018, A1 Location in patent: Page/Page column 113; 114
  • 13
  • [ 1035235-29-0 ]
  • [ 79630-23-2 ]
  • C14H6F2N2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; water; at 110℃; for 4h;Inert atmosphere; <strong>[79630-23-2]3-bromo-4-fluorobenzonitrile</strong> (1 .00 equivalents), 4-cyano-2-fluorophenylboronic ester (1 .00 equivalents), Pd2(dba)3 (0.04 equivalent), 2-dicyclohexylphosphino-2?,6?-dimethoxybiphenyl (SPhos) (0.16 equivalents) and tribasic potassium phosphate (2.50 equivalents) are stirred under nitrogen atmosphere in a dioxane/water mixture (ratio of 10:1) at 110 00 for 4 h. To the reaction mixture Celite (also known as diatomaceous earth, diatomaceous silica, or kieselguhr) and active carbon are added and stirred at 110 00 for 15 mm. Subsequently, the reaction mixture is hot filtered and the residue washed with dioxane. The reaction mixture is poured into 200 mL of a saturated sodium chloride solution and extracted with ethyl acetate. The combined organic phases are washed with saturated sodium chloride solution, dried over MgSO4 and the solvent is evaporated under reduced pressure. The residue is recrystallized in ethanol. Product ZI is obtained as solid (82 % yield).
Reference： [1]Patent: WO2019/38376,2019,A1 .Location in patent: Page/Page column 35; 36
  • 14
  • [ 1035235-29-0 ]
  • 2-(5-chloro-2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine [ No CAS ]
  • C28H16F2N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); XPhos In water; toluene at 110℃;
Reference： [1]Current Patent Assignee: SAMSUNG ELECTRONICS CO.,LTD.; Samsung Display (in: Samsung) - WO2019/38448, 2019, A1 Location in patent: Page/Page column 71-72
  • 15
  • [ 1035235-29-0 ]
  • 2-(5-chloro-2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine [ No CAS ]
  • C28H16F2N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); XPhos In water; toluene at 110℃;
Reference： [1]Current Patent Assignee: SAMSUNG ELECTRONICS CO.,LTD.; Samsung Display (in: Samsung) - WO2019/38448, 2019, A1 Location in patent: Page/Page column 72-74
  • 16
  • [ 1035235-29-0 ]
  • C36H22N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: palladium diacetate; dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate / toluene; ethanol; water / 10 h / 80 °C / Inert atmosphere 2: potassium carbonate / dimethyl sulfoxide / 6 h / 150 °C / Inert atmosphere
Reference： [1]Current Patent Assignee: SAMSUNG ELECTRONICS CO.,LTD.; Samsung Display (in: Samsung) - US2019/296247, 2019, A1
  • 17
  • [ 2546-56-7 ]
  • [ 1035235-29-0 ]
  • C12H6F2N2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; palladium diacetate In ethanol; water; toluene at 80℃; for 10h; Inert atmosphere; 1 Under an argon atmosphere, in a 500 mL, three-neck flask, 5.00 g of Intermediate A, 2.66 g of 4-chloro-3-fluoropyridine, 0.23 g of palladium acetate (Pd(OAc)2), 0.83 g of 2-dicyclohexylphosphino-2′,6′-dimethoxybiphenyl (SPhos), and 8.59 g of tripotassium phosphate (K3PO4) were dissolved in 100 mL of a deaerated mixture solvent of toluene/ethanol/water (10:1:2), followed by stirring at about 80° C. for about 10 hours. After cooling in the air, water was added, and extraction with CH2Cl2 was conducted. An organic layer was separated and dried with MgSO4, and solvents were removed by distillation under a reduced pressure. The crude product thus obtained was separated by silica gel column chromatography to obtain 3.50 g (yield 80%) of Intermediate B. The molecular weight of Intermediate B measured by FAB-MS was 216.
Reference： [1]Current Patent Assignee: SAMSUNG ELECTRONICS CO.,LTD.; Samsung Display (in: Samsung) - US2019/296247, 2019, A1 Location in patent: Paragraph 0117; 0119
  • 18
  • [ 1035235-29-0 ]
  • C22H12Cl2F2N2 [ No CAS ]
  • C36H18F4N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate In water; toluene at 110℃; for 20h; Inert atmosphere; AAV2 General procedure: E1 (1.00 equivalents), 1-Fluoro-3-benzonitrile boronic ester (2.3 equivalents), ([tris(dibenzylideneacetone)dipalladium(0)]; 0.01 equivalents), SPhos ( 0.04 equivalents) and Potassium phosphate tribasic (5.0 equivalents) are stirred under nitrogen atmosphere in a toluene/water mixture (ratio of 10:1 ) at 1 10 °C for 20 h. (0507) Subsequently the reaction mixture is hot filtered and the residue washed with toluene.
Reference： [1]Current Patent Assignee: SAMSUNG ELECTRONICS CO.,LTD.; Samsung Display (in: Samsung) - WO2019/201678, 2019, A1 Location in patent: Page/Page column 55; 61
  • 19
  • [ 1700-02-3 ]
  • [ 1035235-29-0 ]
  • C23H11F2N5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); tricyclohexylphosphine In 1,4-dioxane; water; toluene at 100℃; Inert atmosphere; 2,4-Dichloro-6-phenyl-1 ,3,5-triazine (1.0 equivalents), 2-fluoro-4-cyanophenylboronic acid pinacol ester (2.4 equivalents), tris(dibenzylideneacetone)dipalladium(0) [Pd2(dba)3; 0.05 equivalents], tricyclohexylphosphine (PCy3, 0.1 equivalents) and tribasic potassium phosphate (3.5 equivalents) are suspended under nitrogen atmosphere in dioxane/toluene/water and stirred at 100 °C (12 -15 h). Subsequently, the reaction mixture is filtered and the solvent is evaporated under reduced pressure to obtain the crude product. The product is purified by recrystallization in toluene.
Reference： [1]Current Patent Assignee: Samsung Display (in: Samsung); SAMSUNG ELECTRONICS CO.,LTD. - WO2020/35495, 2020, A1 Location in patent: Page/Page column 52-53
  • 20
  • [ 1035235-29-0 ]
  • C47H27N7 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); tricyclohexylphosphine; potassium phosphate / 1,4-dioxane; toluene; water / 100 °C / Inert atmosphere 2: potassium phosphate / dimethyl sulfoxide / 20 h / 140 °C / Inert atmosphere
Reference： [1]Current Patent Assignee: Samsung Display (in: Samsung); SAMSUNG ELECTRONICS CO.,LTD. - WO2020/35495, 2020, A1
  • 21
  • [ 1035235-29-0 ]
  • [ 3842-55-5 ]
  • C22H13FN4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate In 1,4-dioxane; water; toluene at 100℃; 1 General procedure for AAV1 synthesis: General procedure: E0 (1.0 eq), E1 or E2 (1.2 eq) as defined above, tris(dibenzylideneacetone)dipalladium(0) [Pd2(dba)3; 0.05 eq.], tricyclohexylphosphine (PCy) 3, 0.1 eq.) and potassium triphosphate (3.5 E0 (1.0 eq), tris(dibenzylideneacetone)dipalladium(0) [Pd2dba)3; 0.05 eq.], tricyclohexylphosphine (PCy) 3, 0.1 eq.) And potassium triphosphate (3.5 eq.) Were suspended in dioxane / toluene / water under nitrogen atmosphere and stirred at 100 ° C (12-15 hours). . The reaction mixture was then filtered and the solvent was evaporated under reduced pressure to give the crude product. Product Z1 was purified by recrystallization in toluene. 2-Chloro-4,6-diphenyl-1,3,5-triazine (CAS 3842-55-5) in AAV1 (yield 56%) was used as E0 and molecule E2-1 was used as E2. The reaction conditions are [1,1'-bis(diphenylphosphino)ferrocene]palladium(II)dichloride, dichloromethane complex (Pd(dppf)Cl2 CH2Cl2, CAS 95464-05-4) instead of Pd2(dba)3. Can be adjusted to use; 2.5 equivalents of potassium acetate can be used in place of 3.5 equivalents of potassium triphosphate without the use of tricyclohexylphosphine.
Reference： [1]Current Patent Assignee: Samsung Display (in: Samsung); SAMSUNG ELECTRONICS CO.,LTD. - KR2020/21892, 2020, A Location in patent: Paragraph 0498-0500; 0555-0556
  • 22
  • [ 1035235-29-0 ]
  • methyl 4-(4-cyano-2-fluorophenyl)-5-methylpyrimidine-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: palladium diacetate; sodium carbonate; triphenylphosphine / tetrahydrofuran; water / 16 h / 60 °C / Inert atmosphere 2: triethylamine; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 16 h / 70 °C / 2585.81 Torr / Inert atmosphere
Reference： [1]Current Patent Assignee: THE UNIVERSITY OF TEXAS SYSTEM - WO2021/173917, 2021, A1
  • 23
  • [ 1035235-29-0 ]
  • 4-(4-cyano-2-fluorophenyl)-5-methylpyrimidine-2-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: palladium diacetate; sodium carbonate; triphenylphosphine / tetrahydrofuran; water / 16 h / 60 °C / Inert atmosphere 2: triethylamine; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 16 h / 70 °C / 2585.81 Torr / Inert atmosphere 3: water / methanol / 1 h / 15 °C / Alkaline conditions
Reference： [1]Current Patent Assignee: THE UNIVERSITY OF TEXAS SYSTEM - WO2021/173917, 2021, A1
  • 24
  • [ 1780-31-0 ]
  • [ 1035235-29-0 ]
  • 4-(2-chloro-5-methylpyrimidin-4-yl)-3-fluorobenzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.7 g With palladium diacetate; sodium carbonate; triphenylphosphine In tetrahydrofuran; water at 60℃; for 16h; Inert atmosphere; 4-(2-Chloro-5-methylpyrimidin-4-yl)-3-fluorobenzonitrile To a solution of 2,4-dichloro-5-methylpyrimidine (3 g, 18.40 mmol, 1 eq) and the product from the previous step (5.46 g, 22.09 mmol, 1.2 eq) in THF (32 mL) and H2O (8 mL) were added Pd(OAc)2 (82.64 mg, 368.09 μmol, 0.02 eq), PPh3 (193.09 mg, 736.18 μmol, 0.04 eq) and Na2CO3 (3.90 g, 36.81 mmol, 2 eq) under N2. After stirring at 60 °C for 16 h, the mixture was diluted with water (50 mL), extracted with EtOAc (50 mL x 3), dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure. The mixture was purified by chromatography on silica gel (eluent Petroleum ether / EtOAc = 0:1) and triturated with petroleum ether and EtOAc (60 mL, Petroleum ether / EtOAc = 5:1). The mixture was filtered and filter cake was collected to afford the title compound (2.7 g, 10.90 mmol, 59% yield) as a white solid. MS (ES+) C12H7ClFN3 requires: 247 and 249, found 248 and 250 [M+H]+.1H NMR (400 MHz, DMSO-d6) δ = 8.85 (s, 1H), 8.12 (dd, J = 1.2, 10.0 Hz, 1H), 7.95 - 7.88 (m, 1H), 7.84 - 7.75 (m, 1H), 2.18 (d, J = 0.9 Hz, 3H).
Reference： [1]Current Patent Assignee: THE UNIVERSITY OF TEXAS SYSTEM - WO2021/173917, 2021, A1 Location in patent: Paragraph 0405
  • 25
  • [ 1035235-29-0 ]
  • C26H34IN5O2Si [ No CAS ]
  • C33H37FN6O2Si [ No CAS ]
YieldReaction ConditionsOperation in experiment
With palladium (II) [1,1'-bis(diphenylphosphanyl)ferrocene] dichloride; Cs2CO3 In 1,4-dioxane; water monomer at 100℃; Inert atmosphere; 105.105.1 Preparation of compound L105-1 Compound L076-2 (190 mg, 0.31 mmol), 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)benzonitrile (L105-a, 155 mg, 0.62 mmol),Cesium carbonate (207 mg, 0.62 mmol), and Pd(dppf)Cl (23 mg, 0.031 mmol) were dissolved in 1,4-dioxane (4 mL), and water (0.4 mL) was added to the system,The reaction solution was reacted overnight at 100°C under nitrogen protection. After the reaction, water (20 mL) was added,It was then extracted with ethyl acetate (10 mL x 3). The combined organic layers were washed with brine (10 mL) and dried over anhydrous sodium sulfate, then concentrated under reduced pressure, and the residue was purified by silica gel column chromatography (petroleum ether/ethyl acetate=10/15/1) to obtain compound L105- 1.
Reference： [1]Current Patent Assignee: WUHAN LL SCIENCE AND TECH DEVELOPMENT - WO2022/48684, 2022, A1 Location in patent: Page/Page column 122

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