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[ CAS No. 279263-10-4 ] {[proInfo.proName]}

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Chemical Structure| 279263-10-4
Chemical Structure| 279263-10-4
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Product Details of [ 279263-10-4 ]

CAS No. :279263-10-4 MDL No. :MFCD04115667
Formula : C8H10BFO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZONJMULNQBNBGU-UHFFFAOYSA-N
M.W : 183.97 Pubchem ID :2782821
Synonyms :

Calculated chemistry of [ 279263-10-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.52
TPSA : 49.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
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) : 1.26
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 0.01
Consensus Log Po/w : 0.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 2.22 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 2.3 mg/ml ; 0.0125 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.46 mg/ml ; 0.00794 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 279263-10-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 279263-10-4 ]

* 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 [ 279263-10-4 ]

[ 279263-10-4 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 115467-08-8 ]
  • [ 279263-10-4 ]
YieldReaction ConditionsOperation in experiment
First step 100 ml of a THF solution of 22.8 g (104 mmol) of 3-fluoro-4-ethoxybromobenzene was dropped, while stirring, at 40 to 60C to 3.03 g (124.8 mmol) of dried turnings magnesium, and refluxed under heating after dropping for one hour. The solution was cooled by a coolant to -70C and, a THF solution of 16 ml (132.5 mmol) of trimethyl borate (THF: 70 ml) was dropped under stirring. After stirring at -70C for 3 hours, and further stirring at a room temperature for 20 hours, the reaction solution was cooled to 5C, and 50 ml of 6M hydrochloric acid was added. After separating the organic layer, the aqueous layer was extracted with 100 ml of ethyl acetate. After mixing the organic layer, it was washed with water and then with an aqueous saturated sodium chloride solution successively and, after drying over anhydrous magnesium sulfate, concentrated under a reduced pressure, to obtain 22.3 g of crude 3-fluoro-4-ethoxyphenyl boronic acid.
  • 2
  • [ 279263-10-4 ]
  • [ 98121-48-3 ]
YieldReaction ConditionsOperation in experiment
With dihydrogen peroxide; In tetrahydrofuran; water; at 20 - 35℃; for 24h; 22.3 g of the crude <strong>[279263-10-4]3-fluoro-4-ethoxyphenyl boronic acid</strong> obtained in the first step was dissolved in 200 ml of tetrahydrofuran, and 23.6 g (208 mmol) of aqueous 30% hydrogen peroxide was added while being kept at about 35C in a warm bath. After addition and after stirring the reaction solution at a room temperature for 24 hours, the reaction solution was poured into 300 ml of water, then sodium hydrogen sulfite was added and stirred at a room temperature for one hour. The reaction solution was extracted with 300 ml of ethyl acetate and the extracted layer was washed with water and then with an aqueous saturated sodium chloride solution successively and, after dying over anhydrous magnesium sulfate, concentrated under a reduced pressure. The concentrated residue was purified by silica gel column chromatography using a ethyl acetate/heptane mixed solvent as an eluent to obtain 17.6 g (113 mmol) of 3-fluoro-4-ethoxyphehol.
  • 3
  • [ 903597-10-4 ]
  • [ 279263-10-4 ]
  • N-(3-cyano-4'-ethoxy-3'-fluoro-biphenyl-4-yl)-N,N-dimethyl-formamidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; for 16h;Heating / reflux; A mixture of 4-ethoxy-3 -fluorophenyl boronic acid (Combiblocks, 800 mg, 1.3 eq), Intermediate 2 (Ig) and tetrakis(triphenylphosphine) palladium (0) (5 %, 193 mg) was heated in DME / 2N sodium carbonate (aq, 2:1, 27 ml) at reflux for 16h. The mixture was filtered, the filtrate concentrated, the residue washed with sat sodium bicarbonate, water and ether and dried to give the product (410mg).1H NMR delta 7.71 (IH, d, J = 2.0Hz), 7.67 (IH, s), 7.60 (IH, dd, J = 8.5 2.25Hz), 7.31 (IH, m), 7.25 (IH, m), 7.02 (2H, m), 4.17 (2H, q, 7.0Hz), 3.14 (3H, s), 3.12 (3H, s), 1.5 (3H, t, 7.0Hz); LC-MS rt 2.51 m/z 312 ES+.
  • 4
  • [ 121-43-7 ]
  • [ 115467-08-8 ]
  • [ 279263-10-4 ]
YieldReaction ConditionsOperation in experiment
87% Under nitrogen atmosphere,Magnesium (5.76 g) was placed in a reactor, and a solution of compound (T-2) (40.0 g) in tetrahydrofuran (THF) (250 mL) was slowly added to the reactorStir at room temperature for 2 hours. Then a solution of trimethyl borate (28.6 ml, 255.7 mmol) in THF (150 ml) is added,Stir for 12 hours. Then cool to 0 C,1N hydrochloric acid (548 ml) was added and stirred for 2 hours.The reaction mixture was poured into water and the aqueous layer was extracted with ethyl acetate.After washing the combined organic layer with brine,The extract was dried over anhydrous magnesium sulfate and concentrated under reduced pressure.The residue is purified by recrystallization from heptane,Compound (T-3)(29.3 g; 87%) were obtained.
65% The compound (T-26) (43.8 g) was dissolved in DryTHF (400 ml), and the resultant solution was cooled to -70C. In a nitrogen atmosphere, n-BuLi (133 ml) was added dropwise, and agitation was carried out at -70C for 2 hours. Then, a DryTHF solution of trimethyl borate (64.8 g) was slowly added dropwise at -70C, and the resultant solution was heated to room temperature and agitated for 16 hours. After completion of the reaction, 2N-HCl (200 ml) was added, and then extraction was carried out with toluene, an organic layer was washed with water and a saturated aqueous solution of sodium chloride, and then the resultant solution was dried over anhydrous magnesium sulfate and concentrated under reduced pressure, and thus a light brown solid was obtained. The resultant material was subjected to recrystallization (heptane:toluene = 4:1 in a volume ratio), (T-27) was obtained as a colorless crystal (23.9 g, yield: 65%).
  • 5
  • [ 2105-94-4 ]
  • [ 279263-10-4 ]
  • 6
  • [ 279263-10-4 ]
  • [ 1381890-98-7 ]
  • C22H21FO4 [ No CAS ]
  • 7
  • [ 279263-10-4 ]
  • [ 1417917-65-7 ]
  • [ 1419960-13-6 ]
YieldReaction ConditionsOperation in experiment
0.95 g With tris-(dibenzylideneacetone)dipalladium(0); copper(I) thiophene-2-carboxylate; In tetrahydrofuran; at 50℃; for 18h;Inert atmosphere; Intermediate 134: 4-(4-Ethoxy-3-fluoro-benzoyl)-piperidine-1-carboxylic acid tert-butyl esterTo a mixture of <strong>[279263-10-4]4-ethoxy-3-fluorophenylboronic acid</strong> (0.86 g, 4.67 mmol), ligand TFP (0.144 g, 0.62 mmol), Pd2dba3 (0.29 g, 0.31 mmol), copper (I) thiophene-2-carboxylate (0.89 g, 4.7 mmol) was added a solution of 4-phenylsulfanylcarbonyl-piperidine-1 - carboxylic acid tert-butyl ester (1.0 g, 3.1 1 mmol) in 10 mL of THF while purging with N2 at 50C. After 18 hours the reaction mixture was diluted with ethyl acetate, filtered through celite then concentrated in vacuo. Purification by flash chromatography gave the title compound (0.95 g, 2.57 mmol). MS (ESI) m/z 352.0 (M + H+); HPLC (Novapak 150 X 3.9 mm C-18 column: mobile phase: 35-90% acetonitrile/water with 0.1 % TFA, at 2 mL/min over 2 min.) 1 1.42 min.
  • 8
  • [ 279263-10-4 ]
  • [ 1429501-44-9 ]
  • [ 1429501-56-3 ]
YieldReaction ConditionsOperation in experiment
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; water; at 100℃; for 3h;Inert atmosphere; Sealed tube; Example 40b(4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1 H-imidazol-4-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-di hydropa]pyrazin-1 (2H)-one[(I), R2 = 3-(trifluoromethoxy)phenyl, R3 = 4-ethoxy-3-fluorophenyl, R4 = H, A = CH 2 -1 H-imidazol-4-yl] (cpd 132) <strong>[279263-10-4](4-ethoxy-3-fluorophenyl)boronic acid</strong> (0.072 g, 0.39 mmol), cesium carbonate (0.096 g, 0.3 mmol) and 1 ,1 '- bis(diphenylphosphino)ferrocenepalladium (0.008 g, 0.010 mmol) complex with dichloromethane, were subsequently added to a degassed solution of 4-({(4S)-6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-1 ,2,3,4-tetrahydropyrrolo[1 ,2- a]pyrazin-4-yl}methyl)-N,N-dimethyl-1 H-imidazole-1-sulfonamide (0.06 g, 0.1 mmol) in 3 ml of 1 ,4-dioxane and 1 ml of water, under argon. The mixture was heated at 100 for 3 hours in a sealed vial. The reaction was portioned between ethyl acetate and water, the organic layer dried over sodium sulphate and the solvent removed in vacuo. 4- ({(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluorometh oxy)phenyl]-1 ,2,3,4-tetrahydropyrrolo[1 ,2-a]pyrazin-4- yl}methyl)-N,N-dimethyl-1 H-imidazole-1 -sulfonamide was submitted to the next step without purification. The crude was dissolved in a mixture 1 :1 of water (2ml) and 4N HCI in dioxane (2 ml) and heated at 75C until deprotection was completed. After evaporation under vacuo, purification by RP-HPLC afforded the title compound as a white solid. 1 H NMR (600 MHz, DMSO-d6) delta 11.77 (br. s., 1 H), 7.71 (d, J = 5.13 Hz, 1 H), 7.44 (s, 1 H), 7.34 - 7.41 (m, 1 H), 7.19 - 7.30 (m, 3H), 7.08 (d, J = 7.88 Hz, 2H), 7.06 (s, 1 H), 6.94 (s, 1 H), 6.63 (s, 1 H), 4.33 - 4.46 (m, 1 H), 4.16 (dq, J = 0.73, 6.84 Hz, 2H), 3.72 (dd, J = 3.75, 12.73 Hz, 1 H), 3.33 - 3.37 (m, 1 H), 2.79 - 2.87 (m, 1 H), 1.38 (t, J = 6.96 Hz, 3H). LCMS (HPLC Method 2): m/z 515 [M+H] + (at) r.t. 5.03 minHRMS (ESI) calcd for C26H23F4N4O3 [M + H ] + 515.1701 found 515.1701
  • 9
  • [ 279263-10-4 ]
  • [ 1429501-44-9 ]
  • [ 1429499-93-3 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In 1,4-dioxane; hydrogenchloride; water;liquid HCl; Example 40b (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-4-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one [(I), R2=3-(trifluoromethoxy)phenyl, R3=4-ethoxy-3-fluorophenyl, R4=H, A=CH2-1H-imidazol-4-yl](cpd 132) <strong>[279263-10-4](4-ethoxy-3-fluorophenyl)boronic acid</strong> (0.072 g, 0.39 mmol), cesium carbonate (0.096 g, 0.3 mmol) and 1,1'-bis(diphenylphosphino)ferrocenepalladium (0.008 g, 0.010 mmol) complex with dichloromethane, were subsequently added to a degassed solution of 4-({(4S)-6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl}methyl)-N,N-dimethyl-1H-imidazole-1-sulfonamide (0.06 g, 0.1 mmol) in 3 ml of 1,4-dioxane and 1 ml of water, under argon. The mixture was heated at 100 for 3 hours in a sealed vial. The reaction was portioned between ethyl acetate and water, the organic layer dried over sodium sulphate and the solvent removed in vacuo. 4-({(4S)-6-(4-ethoxy-3-fluorophenyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl}methyl)-N,N-dimethyl-1H-imidazole-1-sulfonamide was submitted to the next step without purification. The crude was dissolved in a mixture 1:1 of water (2 ml) and 4N HCl in dioxane (2 ml) and heated at 75 C. until deprotection was completed. After evaporation under vacuo, purification by RP-HPLC afforded the title compound as a white solid. 1H NMR (600 MHz, DMSO-d6) delta 11.77 (br. s., 1H), 7.71 (d, J=5.13 Hz, 1H), 7.44 (s, 1H), 7.34-7.41 (m, 1H), 7.19-7.30 (m, 3H), 7.08 (d, J=7.88 Hz, 2H), 7.06 (s, 1H), 6.94 (s, 1H), 6.63 (s, 1H), 4.33-4.46 (m, 1H), 4.16 (dq, J=0.73, 6.84 Hz, 2H), 3.72 (dd, J=3.75, 12.73 Hz, 1H), 3.33-3.37 (m, 1H), 2.79-2.87 (m, 1H), 1.38 (t, J=6.96 Hz, 3H). LCMS (HPLC Method 2): m/z 515 [M+H]+r.t. 5.03 min HRMS (ESI) calcd for C26H23F4N4O3[M+H]+ 515.1701 found 515.1701
  • 10
  • [ 591-50-4 ]
  • [ 279263-10-4 ]
  • 4-ethoxy-3-fluoro-biphenyl [ No CAS ]
  • 11
  • [ 279263-10-4 ]
  • [ 22979-35-7 ]
  • methyl 2-(4-ethoxy-3-fluorophenyl)-2-phenylacetate [ No CAS ]
  • 12
  • [ 279263-10-4 ]
  • [ 540-37-4 ]
  • C14H14FNO [ No CAS ]
YieldReaction ConditionsOperation in experiment
With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,4-dioxane; water;Inert atmosphere; Reflux; General procedure: To 0.329 g (1.5 mmol) 4-iodoaniline, 1.8 mmol ArB(OH)2, 0.318 g (3 mmol) Na2CO3 and 75 mg (0.075 mmol) PdCl2(PPh3)2, 15 mL of a blended solution of dioxane and water (v/v = 3/1) was added under N2 atmosphere. Then the reaction was heated to reflux and monitored by TLC. Upon cooling, the reaction mixture was dilute with sat. NH4Cl solution, then extracted with EA (3×20 mL), and the organic layer was washed with saturated NaCl aqueous solution, dried over anhydrous Na2SO4 and purified by flash chromatography to afford different 4-aminobiphenyl derivatives. According to the reductive amination procedure, the 4-aminobiphenyl derivative was further treated with salicylaldehyde and to afford the corresponding compound 5&6.
  • 13
  • [ 279263-10-4 ]
  • (5-iodo-2,4-diphenylpyridin-3-yl)(phenyl)methanone [ No CAS ]
  • (5-(4-ethoxy-3-fluorophenyl)-2,4-diphenylpyridin-3-yl)(phenyl)methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% With bis-triphenylphosphine-palladium(II) chloride; potassium hydrogencarbonate; In water; N,N-dimethyl-formamide; at 110℃; for 8h;Inert atmosphere; General procedure: To a stirred solution of the proper 5-iodopyridine 4 (0.25 mmol) and boronic acid 5 (0.35 mmol) in 4:1 DMF/H2O (5 mL) under argon was added KHCO3 (0.35 mmol) and PdCl2(PPh3)2 (0.0125 mmol). Then the resulting reaction mixture was heated at 110C for approximately 8h. The reaction was followed by frequent TLC analysis for the completion of the reaction. When the reaction was over, the mixture was quenched with saturated aqueous NaCl solution (30 mL), and extracted with ethyl acetate (2×30 mL). The combined organic layers were dried over MgSO4 and evaporated on a rotary evaporator. The resulting crude product was purified by flash chromatography on silica gel using hexane/ethyl acetate (9:1 followed by 4:1) as the eluent to afford the corresponding 5-arylpyridine 6.
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; ;