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[ CAS No. 144025-03-6 ] {[proInfo.proName]}

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Chemical Structure| 144025-03-6
Chemical Structure| 144025-03-6
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Product Details of [ 144025-03-6 ]

CAS No. :144025-03-6 MDL No. :MFCD01318998
Formula : C6H5BF2O2 Boiling Point : No data available
Linear Structure Formula :F2(C6H3)B(OH)2 InChI Key :QQLRSCZSKQTFGY-UHFFFAOYSA-N
M.W : 157.91 Pubchem ID :2734334
Synonyms :

Calculated chemistry of [ 144025-03-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.18
TPSA : 40.46 ?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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 0.48
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.13
Consensus Log Po/w : 0.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.47 mg/ml ; 0.0156 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 5.35 mg/ml ; 0.0339 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.83
Solubility : 2.31 mg/ml ; 0.0147 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 144025-03-6 ]

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

Application In Synthesis of [ 144025-03-6 ]

* 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 [ 144025-03-6 ]

[ 144025-03-6 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 621-38-5 ]
  • [ 144025-03-6 ]
  • N-(2',4'-difluorobiphenyl-3-yl)acetamide [ No CAS ]
  • 2
  • [ 1006-33-3 ]
  • [ 144025-03-6 ]
  • [ 705563-34-4 ]
YieldReaction ConditionsOperation in experiment
52% With sodium hydroxide;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In tetrahydrofuran; water; at 60℃; for 12h; A stirred solution of <strong>[1006-33-3]2-bromo-5-fluoroacetophenone</strong> (11.72 g, 54 MMOL) and 2, 4-DIFLUOROPHENYLBORONIC acid (8.53 g, 54 MMOL) in tetrahydrofuran (600 mL) was treated under nitrogen with [1, 1APOS;-BIS (DIPHENYLPHOSPHINO) ferrocene] DICHLOROPALLADIUM (II) complex with DICHLOROMETHANE (2.20 g, 2.69 mmol, 5 molepercent) and a 5 N sodium hydroxide solution (21.6 mL, 108 MMOL). The reaction was heated at 60 °C for twelve hours, cooled to room temperature, and the solvent removed in vacuo. The residue was dissolved in diethyl ether, filtered through a short column of silica gel, and the solvent EVAPORATED IN VACUO to a crude brown oil (11.72 g). The crude oil was purified by preparative liquid chromatography on a BIOTAGE 40 Mi column of pre-packed silica gel (90 g), ELUTING with a gradient of between 3percent and 10percent methyl tert-butyl ether in hexane at a flow rate of 50 mL/min to afford, after evaporation of the solvent, the title compound as a purified, colorless oil (7.11 g, 28.4 mmol, 52percent); HRMS [ (+ESI), M/Z] : 251.06705 [M+H] +. Calcd for C14HGF3O : 251.06783 ; IR (FILM), VMAX : 2918,1695, 1604,1481, 1424,1267, 1186,1139, 1100,962, 850,814 CM-1 ; 1H NMR (400 MHz, DMSO-D6) B : 2.44 (s, 3H), 7.16 (tdd, J = 8. 5,2. 5,0. 9 Hz, 1 H), 7.28 (ddd, J = 10. 5,9. 4,2. 6 Hz, 1 H), 7.37-7. 45 (m, 2H), 7.50 (td, J = 8. 5,2. 7 Hz, 1 H), 7.75 (dd, J = 9. 4,2. 7 Hz, 1 H) ; Anal. calcd for C14HGF3O : C, 67.20 ; H, 3.63 ; N, 0.00. Found: C, 67.37 ; H, 3.46 ; N, 0.00.
  • 3
  • [ 363-52-0 ]
  • [ 144025-03-6 ]
  • [ 365458-32-8 ]
  • 4
  • [ 38557-72-1 ]
  • [ 144025-03-6 ]
  • [ 1092372-30-9 ]
YieldReaction ConditionsOperation in experiment
39% With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In water; acetonitrile; for 0.166667h;Microwave irradiation; Next, a synthesis method of a ligand of the present invention, 2-(2,4-difuluorophenyl)-3,5-dimethylpyrazine is described. 2.14 g of<strong>[38557-72-1]2-chloro-3,5-dimethylpyrazine</strong> which was obtained as the intermediate described above, 2.37 g of 2,4-difluorophenyl boronic acid, 1.59 g of sodium carbonate, 0.069 g of bis(triphenylphosphine)palladium(II)dichloride (abbreviation : Pd(PPh3)2Cl2), 15 mL of water, and 15 mL of acetonitrile were put in an eggplant flask equipped with a reflux pipe, and the inside thereof was substituted by argon. This reaction container was subjected to irradiation with microwave (2.45 GHz, 100W) for 10 minutes to be heated. Then, water was added to this solution, and extraction using dichloromethane was conducted to separate an organic layer. The organic layer obtained was washed with water and dried with magnesium sulfate. After the drying, the solution was filtrated. A solvent of this solution was distilled off, and then the residue obtained by the distillation was purified by silica gel column chromatography which uses dichloromethane as a developing solvent; thereby obtaining an objective pyrazine derivative, HdmF2ppr (white powder, yield of 39 %). A synthetic scheme of Step 1 is shown by the following (a-2).
  • 5
  • [ 479691-42-4 ]
  • [ 144025-03-6 ]
  • [ 1143577-33-6 ]
YieldReaction ConditionsOperation in experiment
71% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; toluene; at 20 - 100℃; (3) Tert-butyl 4-[4-(2,4-difluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate To a mixture of <strong>[479691-42-4]tert-butyl 4-(4-chloropyrimidin-2-yl)piperazine-1-carboxylate</strong> (1.0 g, 3.35 mmol), 2,4-difluorophenylboric acid (793 mg, 5.02 mmol), 2N aqueous sodium carbonate solution (13.4 ml) and toluene (33 ml) was added tetrakistriphenylphosphine palladium (464 mg, 0.402 mmol) at room temperature under nitrogen atmosphere, and the mixture was stirred at 100 C. overnight. The reaction was poured into water and extracted with ethyl acetate. The extract was washed with water, dried over anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate:hexane=1:1) to obtain the title compound (894 mg, 71%) as an oily material. 1H NMR (CDCl3) delta: 1.50 (9H, s), 3.46-3.58 (4H, m), 3.85-3.93 (4H, m), 6.83-7.08 (3H, m), 8.08-8.22 (1H, m), 8.39 (1H, d, J=5.3 Hz).
71% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In toluene; at 100℃;Inert atmosphere; General procedure: A mixture of tert-butyl 4-(2-chloropyrimidin-4-yl)piperazine-1-carboxylate (1.80g, 6.02mmol), (2,4-difluorophenyl)boronic acid (1.43g, 9.04mmol), 1M aq Na2CO3 (24 mL, 48.2 mmol), tetrakis(triphenylphosphine)palladium (0) (835mg, 0.723mmol), and toluene (60mL) was stirred at 100C overnight under N2 atmosphere. The mixture was diluted with water, and extracted with EtOAc. The organic layer was washed with water, dried over anhydrous MgSO4, and concentrated in vacuo. The residue was purified by silica gel column chromatography (hexane-EtOAc) to give 8 (907mg, 40%) as a colorless viscous oil.
  • 6
  • [ 39856-56-9 ]
  • [ 144025-03-6 ]
  • [ 934477-86-8 ]
YieldReaction ConditionsOperation in experiment
3 g (80%) With potassium carbonate;Pd(PPh3)4; In 1,2-dimethoxyethane; dichloromethane; water; (2) Synthesis of 2-(2,4-difluorophenyl)-5-dimethylamino-pyridine <strong>[39856-56-9]2-bromo-5-dimethylaminopyridine</strong> (3.2 g, 16 mmol), 2,4-difluorophenylboronic acid (4.8 g, 30 mmol), K2CO3 (13 g, 94 mmol) and Pd(PPh3)4 (400 mg, 0.35 mmol) in a degassed mixture of DME/H2O (60/50 ml) were refluxed 24 hours under nitrogen. After being cooled to room temperature, the organic layer was separated and the aqueous phase extracted with EtOAc (100 ml). The combined organic fractions were washed with brine, dried over MgSO4 and evaporated to dryness. The crude compound was purified by column chromatography (SiO2, CH2Cl2 then CH2Cl2/MeOH: 97/3). The resulting brown solid was dissolved in CH2Cl2 and decolorized with charcoal. Filtration and evaporation of the solvent afford 3 g (80%) of the desired compound as a slightly yellow crystalline solid. 1H-NMR (CDCl3, 298K, 200 MHz, delta ppm) delta 3.03 (s, 6H), 6.9-7.1 (m, 3H), 7.60 (dd, J=2.5*9 Hz, 1H), 7.95 (m, 1H), 8.24 (d, J=2.5 Hz, 1H).
  • 7
  • [ 51376-06-8 ]
  • [ 144025-03-6 ]
  • [ 1395071-76-7 ]
  • 8
  • [ 63927-22-0 ]
  • [ 144025-03-6 ]
  • 8-(2,4-difluorophenyl)isoquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
312 mg With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; at 100℃; for 18h;Inert atmosphere; General procedure: In an argon gas atmosphere, tetrakis(triphenylphosphine)palladium (83 mg) and a 2 M aqueous sodium carbonate solution (2.2 mL) were added to a mixture of <strong>[63927-22-0]8-bromoisoquinoline</strong> (300 mg), 2,4-difluorophenylboronic acid (342 mg), 1,2-dimethoxyethane (10 mL), and ethanol (1 mL), followed by stirring for 18 hours at an oil temperature of 100° C. The reaction liquid was cooled to room temperature, and then water and ethyl acetate were added thereto to perform liquid separation. The organic layer was washed with saturated brine and then dried, followed by concentration under reduced pressure. The residue was purified by silica gel column chromatography (hexane/ethyl acetate), thereby obtaining 8-(2,4-difluorophenyl)isoquinoline (312 mg).
  • 9
  • [ 307353-32-8 ]
  • [ 144025-03-6 ]
  • C15H12F2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium dihydrogenphosphate; In toluene; at 140℃; for 0.5h;Inert atmosphere; Microwave irradiation; Step 1 (0579) Compound iii-51 (300mg, 1.22mmol), (2,4-difluorophenyl)boronic acid (290mg, 1.84mmol), PdCl2 (dppf) (90mg, 0.12mmol) and potassium phosphate (780mg, 3.67mmol) were dissolved into toluene (12mL) under nitrogen atmosphere under microwave irradiation, and the mixture was stirred at 140C for 30 minutes. After the reaction mixture was filtrated by Celite, the solvent was removed in vacuo. The obtained residue was purified by silica gel column chromatography (hexane-ethyl acetate) to give Compound iii-52 (304mg, 89%). 1H-NMR (CDCl3) delta: 8.09-8.05 (m, 2H), 7.72 (d, J = 1.5 Hz, 1H), 7.46-7.40 (m, 1H), 7.00-6.91 (m, 2H), 4.82 (d, J = 5.8 Hz, 2H), 3.94 (s, 3H), 1.83 (t, J = 5.9 Hz, 1H).
  • 10
  • [ 307353-32-8 ]
  • [ 144025-03-6 ]
  • C16H14F2O5S [ No CAS ]
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