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[ CAS No. 116332-54-8 ] {[proInfo.proName]}

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Chemical Structure| 116332-54-8
Chemical Structure| 116332-54-8
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Product Details of [ 116332-54-8 ]

CAS No. :116332-54-8 MDL No. :MFCD02179265
Formula : C9H10FNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DSUFRPVVBZLHPI-UHFFFAOYSA-N
M.W : 183.18 Pubchem ID :14069347
Synonyms :

Calculated chemistry of [ 116332-54-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.38
TPSA : 29.54 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.51 mg/ml ; 0.00826 mol/l
Class : Soluble
Log S (Ali) : -1.76
Solubility : 3.19 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.611 mg/ml ; 0.00333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 116332-54-8 ]

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

Application In Synthesis of [ 116332-54-8 ]

* 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 [ 116332-54-8 ]

[ 116332-54-8 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 18742-02-4 ]
  • [ 116332-54-8 ]
  • [ 116332-55-9 ]
  • 2
  • [ 108-89-4 ]
  • [ 116332-54-8 ]
  • [ 6576-05-2 ]
YieldReaction ConditionsOperation in experiment
With lithium diisopropyl amide; In tetrahydrofuran; heptane,THF ethyl benzene; Step 1 1-(4-fluorophenyl)-2-(4-pyridyl)-ethanone To a solution of lithium diisopropyl amide (Aldrich Chemical Co. 2.0 M in heptane,THF ethyl benzene) 3.1 mL (6.3 mmol) in 6 mL of anhydrous THF at -78C under nitrogen was added 0.5 g (5.3 mmol) of 4-picoline dropwise. The reaction mixture was stirred for 20 minutes and then treated with a solution of 0.9 g (5.3 mmol) of 4-fluoro-(N-methyl-N-methoxy)-benzamide in THF. The reaction mixture was warmed to 0C and quenched by addition of 10 mL of brine. The mixture was extracted with ethyl acetate (3 x 10 mL) and the combined organic phases were dried over MgSO4. The mixture was filtered and the filtrate was concentrated in vacuo to give the title compound as an orange solid. H1 NMR (CDCl3 300 MHz): 4.23 s (d, 2H), 7.1-7.18 m (4H), 8.02 (dd, 2H), 8.55 (dd, 2H).
  • 3
  • [ 6638-79-5 ]
  • [ 403-43-0 ]
  • [ 116332-54-8 ]
YieldReaction ConditionsOperation in experiment
97% With pyridine; In dichloromethane; Step 1. N-methoxy-N-methyl-4-fluorobenzamide. To a 0 C. solution of 4-fluorobenzoyl chloride (11.9 g, 75.0 mmol) in CH2 Cl2 (150 mL) was added N,O-dimethylhydroxylamine hydrochloride (8.00 g, 82.0 mmol) and a solution of pyridine (13.0 g, 164 mmol) in CH2 Cl2 (25 mL). The cold bath was removed and the reaction mixture was stirred for 2 hours at ambient temperature and then was washed with 0.5N aqueous HCl (3*100 mL), saturated aqueous NaHCO3, and brine. The organic phase was dried over MgSO4, filtered, and concentrated in vacuo to give N-methoxy-N-methyl-4-fluorobenzamide (13.3 g, 97%) as an oil.
96% With pyridine; In chloroform; at 0 - 22℃; for 1h; 4-Fluorobenzoyl chloride (15g, 94.6 mmol) and N,O-dimethylhydroxylamine hydrochloride (10.1g, 104mmol) were dissolved in CHCl3 (200mL) and stirred at room temperature. The solution was cooled to 0C and pyridine (17.3mL, 230mmol) was added. The mixture was warmed and stirred at room temperature for 1h and then poured into aq. sat. NaCl solution (300mL). The organic layer was separated and the aqueous layer extracted with CH2Cl2 (3×100mL). The combined organic layers were washed with water (3×50mL), dried (anhyd. Na2SO4) and then evaporated. The crude 4-fluoro-N-methoxy-N-methylbenzamide 7a was purified via distillation under vacuum to afford a colourless liquid (96%), bp=120C at 0.3 mmHg (lit. b.p. 70C at 0.1mmHg [13]); numax 583, 905, 918, 1262, 1375, 1508, 1582, 1630, 2972, 3274cm-1; deltaH 3.34 (3H, s, CH3), 3.52 (3H, s, OCH3), 7.08 (2H, m, Ar-H), 7.73 (2H, m, Ar-H).
93% With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 10℃; for 1h; To a solution of N,O-dimethylhydroxylamine hydrochloride (1.39 g, 14.3 mmol) and N,N- diisopropylethylamine (3.40 mg, 28.5 mmol) in dichloromethane was added slowly a solution of 4-fluorobenzoyl chloride (2.26 g, 14.3 mmol) in dichloromethane at 0-5C over 20 minutes. The resulting mixture was stirred at 5-l0C for 40 minutes. The reaction mixture was concentrated under reduced pressure. The residue was diluted with water (80 mL) and extracted with ethyl acetate (80 mL). The organic layer was washed with water (80 mL), brine (80 ml), dried over sodium sulfate and concentrated under reduced pressure to afford 4-fluoro-N-methoxy-N- methylbenzamide (2.44 g, 93%) as a pale-yellow solid, which was used in next step without further purification. LCMS: (ES+): m/z 184.0 [M+H] +. tR = 2.36 min; 1 H NMR (400 MHz, CDCI3): d 3.36 (s, 3H), 3.54 (s, 3H), 7.09 (t, J = 8.4 Hz, 2H), 7.72-7.76 (m, 2H).
88% With triethylamine; In dichloromethane; at 5℃; for 0.5h; In A VOLUMETRIC flask N,O-dimethylhydroxylamine hydrochloride (25.54 g, 261.8 mmol) and CH2Cl2 (443 mL) were introduced under argon atmosphere at 0C. 4- Fluorobenzoyl chloride (34. 59 G, 218. 2 MMOL) WAS ADDED FOLLOWED BY THE SLOW addition OF TRIETHYLAMINE (48. 13 G, 475. 6 MMOL). THE REACTION WAS STIRRED FOR 30 min at 5 C and allowed to reach room temperature. It was washed with 5% aqueous citric acid (180 ML) and with 5% aqueous NaHCO3 (180 ML). The aqueous phase was extracted with CH2Cl2. The organic phase was dried over NA2S04 and concentrated to dryness, to afford 20. 23 G OF THE DESIRED COMPOUND (YIELD : 88%).
With pyridine; In dichloromethane; at 20℃; for 20h; To N,O-dimethylhydroxylamine hydrochloride (27.7 g, 284 mmol) in DCM (660 mL) was added pyridine (45.8 mL, 569 mmol) followed by 4-fluorobenzoyl chloride (31.0 mL, 258 mmol). The resulting suspension was stirred at room temperature for 20 hours, then was filtered to remove a white solid precipitate. The solid was washed with DCM and the filtrate was washed with 1 N aqueous HCl (2×), then water. The organic phase was dried (Na2SO4), filtered, and concentrated, yielding the crude title compound which was used without further purification
With triethylamine; In dichloromethane; at 0 - 20℃; for 2.5h;Inert atmosphere; A solution of methoxymethylamine hydrochloride (0.634 g, 6.37 mmol) and Et3N (0.860 mL, 6.12 mmol) in CH2Cl2 (3.75 mL) at 0 oC was treated dropwise via syringe with 4-fluorobenzoyl chloride (0.370 mL, 3.07 mmol) over 30 min. The reaction mixture was allowed to stir at rt for 2 h, poured into H2O and extracted with CH2Cl2 (3 x20 mL). The combined organic extracts were washed with brine, dried (MgSO4), and the solvent was removed under reduced pressure. Further drying under high vacuum gave crude 4-fluoro-N-methoxy-N-methylbenzamide (0.672 g, 2.63 mmol, quant.) which was used without further purification
With triethylamine; In dichloromethane; at 0℃; for 0.5h; To a mixture containing O,N-dimethylhydroxylamine hydrochloride (6.0 g) and triethylamine (4.05 g) in DCM (50 mL) at 0 C. was added 4-fluorobenzoyl chloride (6.0 g) over 30 minutes. The ice-bath was removed and after stirring for an additional 30 minutes, the reaction mixture was poured into H2O (100 mL) and extracted with EtOAc (50 mL*3). The organic extract was washed with brine and dried (MgSO4). Removal of the solvent in vacuo provided 4-fluoro-N-methoxy-N-methyl-benzamide, which was used without further purification.

  • 4
  • [ 116332-54-8 ]
  • [ 117423-41-3 ]
  • [ 152122-41-3 ]
YieldReaction ConditionsOperation in experiment
Step 1-A 1-(4-Fluorophenyl)-2-hydroxy-2-pyridin-4-yl-ethanone tert-butyldimethylsilyl ether To a stirring solution of diisopropyl amine (0.42 mol, 42.5 g) in THF (400 mL) cooled to -78C was added n-butyl lithium (0.42 mol, 263 mL of a 1.6M solution in hexanes). The reaction was warmed to -20C and 4-pyridyl carbinol tert-butyldimethylsilyl ether (0.32 mol, 67.0 g) was added in THF (100 mL). The reaction was stirred at -20C for 0.5 h. and the 4-fluorophenyl-N,O-dimethyl benzhydroxamide was added and the solution was stirred at -20C for 0.5 h. The reaction was diluted with I L saturated aqueous sodium hydrogen carbonate, the phases were separated and the aqueous layer was extracted with ethyl acetate (2x200mL). The combined organic layers were washed with brine, dried over anhydrous sodium sulfate and evaporated under reduced pressure. The residue was chromatographed over silica, eluding with 20% EtOAc:Hexanes. The pure fractions were combined and evaporated under reduced pressure to give 74.65 g of a pale orange oil. 1H NMR (CDCl3) d 8.59 (d,J=6.1Hz,2H), 8.03 (dd,J=8.8 and 5.5Hz,2H), 7.45 (d,J=5.6Hz,2H), 7.00 (t,J=8.8Hz,1H), 5.60 (s,1H), 0.899 (s,9H), 0.112 (s,3H), -0.011 (s,3H)
  • 5
  • [ 116332-54-8 ]
  • [ 156741-27-4 ]
  • 2-(tert-Butyl-dimethyl-silanyloxy)-1-(4-fluoro-phenyl)-2-quinolin-4-yl-ethanone [ No CAS ]
  • 6
  • [ 116332-54-8 ]
  • [ 1006302-00-6 ]
  • 2-(tert-Butyl-dimethyl-silanyloxy)-1-(4-fluoro-phenyl)-2-(2-methyl-pyridin-4-yl)-ethanone [ No CAS ]
  • 7
  • [ 10075-50-0 ]
  • [ 116332-54-8 ]
  • [ 222306-54-9 ]
  • 8
  • [ 116332-54-8 ]
  • [ 250279-14-2 ]
  • (4-fluoro-phenyl)-[3-(4'-hydroxy-biphenyl-4-yl)-benzo[<i>b</i>]thiophen-2-yl]-methanone [ No CAS ]
  • 9
  • [ 116332-54-8 ]
  • [ 250279-09-5 ]
  • (4-fluoro-phenyl)-[3-(4'-hydroxy-biphenyl-4-yl)-benzofuran-2-yl]-methanone [ No CAS ]
  • 11
  • [ 403-43-0 ]
  • [ 1117-97-1 ]
  • [ 116332-54-8 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; a 4-Fluoro-N-methoxy-N-methyl-benzamide To a solution of commercially-available 4-fluorobenzoyl chloride (9.1 g, 57.4 mmol) and N,O-dimethylhydroxylamine (6.2 g, 63.1 mmol) in CH2Cl2 (200 mL) is added triethylamine (20.0 mL, 143.5 mmol) dropwise. After stirring 1.5 h at room temperature, the reaction mixture is diluted with EtOAc and washed with aqueous saturated NaHCO3. The organic layer is dried over MgSO4 and filtered. The filtrate is concentrated under reduced pressure to give the crude amide 75a, which is used without further purification.
  • 12
  • [ 70298-89-4 ]
  • [ 116332-54-8 ]
  • [ 223742-81-2 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; In tetrahydrofuran; ethyl acetate; Step 1 To a solution of 4-pivaloylaminopyridine (7.0 g, 39 mmol) in tetrahydrofuran (100 ml) was added n-butyllithium (39.3 ml, 98 mmol, 2.5 M solution in tetrahydrofuran) at -78° C. under a N2 atmosphere. The reaction mixture was stirred at 0° C. for 5 h, re-cooled to -78° C. and quenched with a solution of <strong>[116332-54-8]N-methoxy-N-methyl-4-fluorobenzamide</strong> (7.9 g, 43 mmol) in 100 ml tetrahydrofuran. The reaction mixture was warmed to room temperature and poured into water. The product was extracted into ethyl acetate. The organic layers were washed with brine, dried over sodium sulfate and evaporated to dryness. The residue was purified by flash chromatography (10percent ethyl acetate/hexanes gradient) to afford N-[3-(4-fluorobenzoyl)pyridin-4-yl]-2,2-dimethylpropanamide (10 g).
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