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[ CAS No. 881674-56-2 ] {[proInfo.proName]}

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Chemical Structure| 881674-56-2
Chemical Structure| 881674-56-2
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Product Details of [ 881674-56-2 ]

CAS No. :881674-56-2 MDL No. :MFCD11875867
Formula : C11H8FNO Boiling Point : -
Linear Structure Formula :- InChI Key :MQULPEUCGKEHEG-UHFFFAOYSA-N
M.W : 189.19 Pubchem ID :46908593
Synonyms :

Calculated chemistry of [ 881674-56-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.57
TPSA : 32.86 ?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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.391 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.05 mg/ml ; 0.00557 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.00837 mg/ml ; 0.0000443 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 881674-56-2 ]

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 [ 881674-56-2 ]

* 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 [ 881674-56-2 ]

[ 881674-56-2 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 881674-58-4 ]
  • [ 881674-56-2 ]
YieldReaction ConditionsOperation in experiment
95.1% With sodium bromate; sulfuric acid; bromine; sodium bromide; In dichloromethane; water; butan-1-ol; at 0 - 5℃; for 3.5h; Sodium bromate was added 52g (0.34mol) in a beaker, 400ml of water and dissolved with stirring, as a backup solution, the other solution of (5- (2-fluorophenyl) lH-pyrrol-3-yl) in a 3000 ml three-necked flask - methanol (6) 191g (1.0mol), dichloromethane 400ml, n-butanol 400ml, 35% sulfuric acid 20g (0.07mol), sodium bromide 1.2g, ice-salt bath to 0 ~ 5 , bromine was added dropwise sodium stock solution, an ice-salt bath after the addition stirring was continued for 3.5h, TLC detection starting material the reaction is completed, the reaction solution was transferred to a single neck flask, under reduced pressure to remove most of the organic solvent was concentrated under rotation, the precipitated yellow solid was cooled in a water bath with stirring 0.5h, yellow solid was collected by filtration, dried under reduced pressure to give 5- (2-fluorophenyl) lH-pyrrole-3-carbaldehyde 180g, (HPLC content: 98.4%), yield 95.1%.
92% With [bis(acetoxy)iodo]benzene; In dichloromethane; at 20℃; for 12h; In 2000ml reaction flask was added Compound VII 100g, was added methylene chloride 800ml, iodine 177g, stirred at room temperature for 12h, the reaction was completed, filtered through celite, diatomaceous earth leached with 60ml of dichloromethane, The dichloromethane was concentrated to dryness, 400ml isopropanol was added, stirred overnight, a solid precipitated, cooled to 0 ~ 10 C, incubated for 1h, suction filtered to give a brown solid 91 g, namely 5- (2-fluorophenyl ) -1H-pyrrole-3-carbaldehyde in 92% yield and 99.2% purity.
60% With tetrapropylammonium perruthennate; 4-methylmorpholine N-oxide; In acetonitrile; at 20℃; for 1.5h; Reference Example 17 5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde; A solution (220 mL) of ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate (11.6 g) in tetrahydrofuran was cooled to -78 C., and a 1.5 mol/L solution (100 mL) of diisobutylaluminum hydride in toluene was added dropwise over 10 min. The mixture was stirred at -78 C. for 1 hr and water (10 mL) was added dropwise over 2 min. The mixture was allowed to warm to room temperature and the mixture was stirred for 2 hr. The reaction mixture was filtered by adding celite and anhydrous magnesium sulfate and concentrated under reduced pressure to give a pale-yellow oil (yield 8.3 g). To a solution (220 mL) of the obtained pale-yellow oil (8.30 g) in acetonitrile were added tetra-n-propylammonium perruthenate (1.75 g), N-methylmorpholine N-oxide (13.5 g) and molecular sieves 4A powder (5 g), and the mixture was stirred at room temperature for 1.5 hr. The reaction mixture was filtered through celite, and the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=7:3?1:1) to give the title compound as yellow crystals (yield 5.6 g, 60%). 1H-NMR (CDCl3) delta: 7.07-7.28 (4H, m), 7.52-7.54 (1H, m), 7.61-7.67 (1H, m), 9.49 (1H, brs), 9.86 (1H, s).
  • 2
  • [ 881674-56-2 ]
  • [ 928324-56-5 ]
YieldReaction ConditionsOperation in experiment
46% With N-chloro-succinimide; In N,N-dimethyl-formamide; at 0 - 60℃; for 2h; Reference Example 114 4-chloro-<strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong>; To a solution (15 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (1.0 g) in N,N-dimethylformamide was added N-chlorosuccinimide (0.71 g) at 0 C., and the mixture was stirred at 60 C. for 2 hr. The mixture was cooled to room temperature, water was added and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous sodium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=8:1?3:1) to give the title compound as a yellow powder (yield 0.55 g, 46%). 1H-NMR (CDCl3) delta: 7.15-7.40 (3H, m), 7.52 (1H, d, J=3.6 Hz), 7.97-8.03 (1H, m), 9.24 (1H, br), 9.96 (1H, s).
  • 3
  • [ 881674-56-2 ]
  • [ 928324-57-6 ]
YieldReaction ConditionsOperation in experiment
13% With 1-fluoro-2,6-dichloropyridinium triflate; In tetrahydrofuran; at 0℃; for 2h; Reference Example 115 4-fluoro-<strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong>; To a solution (60 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (3.1 g) in tetrahydrofuran was added 2,6-dichloro-N-fluoropyridinium triflate (5.6 g) at 0 C., and the mixture was stirred at the same temperature for 2 hr. Saturated aqueous sodium hydrogencarbonate solution was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated aqueous sodium hydrogencarbonate solution, water and saturated brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=2:1) to give the title compound as white crystals (yield 0.43 g, 13%). 1H-NMR (CDCl3) delta: 7.11-7.30 (4H, m), 7.80-7.87 (1H, m), 9.14 (1H, brs), 9.88 (1H, s).
  • 4
  • [ 881674-56-2 ]
  • [ 928324-91-8 ]
YieldReaction ConditionsOperation in experiment
14% With N-iodo-succinimide; In N,N-dimethyl-formamide; for 12h; Reference Example 152 5-(2-fluorophenyl)-4-iodo-1H-pyrrole-3-carbaldehyde; 5-(2-Fluorophenyl)-1H-pyrrole-3-carbaldehyde (2.0 g) was dissolved in N,N-dimethylformamide (60 mL), N-iodosuccinimide (2.38 g) was added and the mixture was stirred at for 12 hr. Water was added to the reaction mixture and the mixture was extracted with ethyl acetate. The extract was washed successively with a saturated aqueous sodium hydrogencarbonate solution, a 3% aqueous potassium hydrogensulfate solution and saturated brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=7:3?1:1) to give the title compound as a pale-brown powder (yield 450 mg, 14%). 1H-NMR (CDCl3) delta: 7.16-7.30 (2H, m), 7.37-7.44 (1H, m), 7.63 (1H, d, J=3.4 Hz), 7.81-7.86 (1H, m), 9.24 (1H, br), 9.81 (1H, s).
  • 5
  • [ 114615-82-6 ]
  • [ 881674-06-2 ]
  • [ 881674-56-2 ]
YieldReaction ConditionsOperation in experiment
With diisobutylaluminium hydride; 4-methylmorpholine N-oxide;silica gel; In tetrahydrofuran; water; toluene; acetonitrile; Reference Example 111 5-(2-Fluorophenyl)-1H-pyrrole-3-carbaldehyde A solution (220 mL) of ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate (11.6 g) in tetrahydrofuran was cooled to -78C, and a 1.5 mol/L solution (100 mL) of diisobutylaluminum hydride in toluene was added dropwise over 10 min. The mixture was stirred at -78C for 1 hr and water (10 mL) was added dropwise over 2 min. The mixture was allowed to warm to room temperature and stirred for 2 hr. To the reaction mixture were added celite and anhydrous magnesium sulfate and the mixture was filtered. The filtrate was concentrated under reduced pressure to give a pale-yellow oil (yield 8.30 g). To a solution (220 mL) of the obtained pale-yellow oil (8.30 g) in acetonitrile were added tetra-n-propylammonium perruthenate (1.75 g), N-methylmorpholine N-oxide (13.5 g) and molecular sieves 4A powder (5 g), and the mixture was stirred at room temperature for 1.5 hr. The reaction mixture was filtered through celite, and the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=7:3?1:1) to give the title compound as yellow crystals (yield 5.6 g, 60%). 1H-NMR (CDCl3)delta: 7.07-7.28 (4H, m), 7.52-7.54 (1H, m), 7.61-7.67 (1H, m), 9.49 (1H, brs), 9.86 (1H, s).
  • 6
  • [ 881674-56-2 ]
  • [ 2905-21-7 ]
  • [ 881677-09-4 ]
YieldReaction ConditionsOperation in experiment
78% Reference Example 244 5-(2-Fluorophenyl)-1-[(2-fluorophenyl)sulfonyl]-1H-pyrrole-3-carbaldehyde To a solution (25 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (250 mg) in tetrahydrofuran was added sodium hydride (60% in oil, 106 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (583 mg) was added dropwise and the mixture was stirred for 30 min, (2-fluorobenzene)sulfonyl chloride (386 mg) was added, and the mixture was further stirred for 1 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=4:1?3:2) to give the title compound as colorless crystals (yield 360 mg, 78%). 1H-NMR (CDCl3)delta: 6.67 (1H, d, J=1.8 Hz), 6.86-6.92 (1H, m), 7.03-7.23 (5H, m), 7.33-7.41 (1H, m), 7.59-7.66 (1H, m), 8.21-8.22 (1H, m), 9.91 (1H, s).
In tetrahydrofuran; Reference Example 244 5-(2-Fluorophenyl)-1-[(2-fluorophenyl)sulfonyl]-1H-pyrrole-3-carbaldehyde To a solution (25 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (250 mg) in tetrahydrofuran was added sodium hydride (60% in oil, 106 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (583 mg) was added dropwise and the mixture was stirred for 30 min, (2-fluorobenzene)sulfonyl chloride (386 mg) was added, and the mixture was further stirred for 1 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=4:1?3:2) to give the title compound as colorless crystals (yield 360 mg, 78%). 1H-NMR (CDCl3)delta: 6.67 (1H, d, J=1.8 Hz), 6.86-6.92 (1H, m), 7.03-7.23 (5H, m), 7.33-7.41 (1H, m), 7.59-7.66 (1H, m), 8.21-8.22 (1H, m), 9.91 (1H, s).
  • 7
  • [ 881674-56-2 ]
  • [ 69360-26-5 ]
  • [ 881677-06-1 ]
YieldReaction ConditionsOperation in experiment
77% Reference Example 242 2-[2-(2-Fluorophenyl)-4-formyl-1H-pyrrol-1-yl]sulfonyl}benzonitrile To a solution (28 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (284 mg) in tetrahydrofuran was added sodium hydride (60% in oil, 181 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (992 mg) was added dropwise and the mixture was stirred for 30 min, (2-cyanobenzene)sulfonyl chloride (606 mg) was added, and the mixture was further stirred for 1 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=4:1?2:3) to give the title compound as colorless crystals (yield 410 mg, 77%). 1H-NMR (CDCl3)delta: 6.70 (1H, d, J=1.7 Hz), 6.83-6.89 (1H, m), 7.08-7.18 (2H, m), 7.32-7.52 (3H, m), 7.70-7.75 (1H, m), 7.82-7.85 (1H, m), 8.39 (1H, d, J=1.7 Hz), 9.94 (1H, s).
In tetrahydrofuran; Reference Example 242 2-[2-(2-Fluorophenyl)-4-formyl-1H-pyrrol-1-yl]sulfonyl}benzonitrile To a solution (28 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (284 mg) in tetrahydrofuran was added sodium hydride (60% in oil, 181 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (992 mg) was added dropwise and the mixture was stirred for 30 min, (2-cyanobenzene)sulfonyl chloride (606 mg) was added, and the mixture was further stirred for 1 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=4:1?2:3) to give the title compound as colorless crystals (yield 410 mg, 77%). 1H-NMR (CDCl3)delta: 6.70 (1H, d, J=1.7 Hz), 6.83-6.89 (1H, m), 7.08-7.18 (2H, m), 7.32-7.52 (3H, m), 7.70-7.75 (1H, m), 7.82-7.85 (1H, m), 8.39 (1H, d, J=1.7 Hz), 9.94 (1H, s).
  • 8
  • [ 881674-56-2 ]
  • [ 49584-26-1 ]
  • [ 881677-08-3 ]
YieldReaction ConditionsOperation in experiment
79% Reference Example 243 4-[2-(2-Fluorophenyl)-4-formyl-1H-pyrrol-1-yl]sulfonyl}benzonitrile To a solution (28 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (284 mg) in tetrahydrofuran was added sodium hydride (60% in oil, 181 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (992 mg) was added dropwise and the mixture was stirred for 30 min, (4-cyanobenzene)sulfonyl chloride (606 mg) was added, and the mixture was further stirred for 1 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=4:1?2:3) to give the title compound as colorless crystals (yield 420 mg, 79%). 1H-NMR (CDCl3)delta: 6.69 (1H, d, J=1.8 Hz), 6.98-7.04 (1H, m), 7.16-7.18 (2H, m), 7.42-7.49 (1H, m), 7.51-7.54 (2H, m), 7.67-7.71 (2H, m), 8.12 (1H, d, J=1.8 Hz), 9.90 (1H, s).
In tetrahydrofuran; Reference Example 243 4-[2-(2-Fluorophenyl)-4-formyl-1H-pyrrol-1-yl]sulfonyl}benzonitrile To a solution (28 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (284 mg) in tetrahydrofuran was added sodium hydride (60% in oil, 181 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (992 mg) was added dropwise and the mixture was stirred for 30 min, (4-cyanobenzene)sulfonyl chloride (606 mg) was added, and the mixture was further stirred for 1 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=4:1?2:3) to give the title compound as colorless crystals (yield 420 mg, 79%). 1H-NMR (CDCl3)delta: 6.69 (1H, d, J=1.8 Hz), 6.98-7.04 (1H, m), 7.16-7.18 (2H, m), 7.42-7.49 (1H, m), 7.51-7.54 (2H, m), 7.67-7.71 (2H, m), 8.12 (1H, d, J=1.8 Hz), 9.90 (1H, s).
  • 9
  • [ 881674-56-2 ]
  • [ 42899-76-3 ]
  • [ 881677-11-8 ]
YieldReaction ConditionsOperation in experiment
82% Reference Example 245 5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde To a solution (96 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (475 mg) in tetrahydrofuran was added sodium hydride (60percent in oil, 503 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (2.77 g) was added dropwise and the mixture was stirred for 30 min, pyridine-3-sulfonyl chloride hydrochloride (1.35 g) was added, and the mixture was further stirred for 3 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=7:3?2:3), and crystallized from diisopropyl ether-ethyl acetate (4:1) to give the title compound as colorless crystals (yield 680 mg, 82percent). 1H-NMR (CDCl3)delta: 6.68 (1H, d, J=1.8 Hz), 6.99-7.05 (1H, m), 7.16-7.19 (2H, m), 7.35-7.39 (1H, m), 7.45-7.51 (1H, m), 7.69-7.73 (1H, m), 8.14 (1H, d, J=1.8 Hz), 8.58-8.59 (1H, m), 8.81-8.83 (1H, m), 9.91 (1H, s).
78% A total of 0.5g, 4-dimethylaminopyridine 90mg, 5ml acetonitrile, take N, N-diisopropylethylamine1.5g with a small amount of acetonitrile dissolved in the above reaction bottle, take pyridine-3-sulfonyl chloride hydrochloride 1.1g, with 5mlAcetonitrile dissolved into the reaction flask, heated to 45 ° C stirring reaction 5h after cooling to room temperature, adding 5ml of water,The pH was adjusted to 5 with 0.5 N hydrochloric acid solution, and 20 ml of water was slowly added dropwise (at this time, a large amount of white solid precipitated)Stirring at room temperature for 0.5h, cooling to below 10 , stirring 1h, filtration, filter cake with a small amount of acetonitrile and water mixtureWashing, 50 ° C drying was V total of 0.69g, yield 78percent.
In tetrahydrofuran; Reference Example 245 5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde To a solution (96 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (475 mg) in tetrahydrofuran was added sodium hydride (60percent in oil, 503 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (2.77 g) was added dropwise and the mixture was stirred for 30 min, pyridine-3-sulfonyl chloride hydrochloride (1.35 g) was added, and the mixture was further stirred for 3 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=7:3-->2:3), and crystallized from diisopropyl ether-ethyl acetate (4:1) to give the title compound as colorless crystals (yield 680 mg, 82percent). 1H-NMR (CDCl3)delta: 6.68 (1H, d, J=1.8 Hz), 6.99-7.05 (1H, m), 7.16-7.19 (2H, m), 7.35-7.39 (1H, m), 7.45-7.51 (1H, m), 7.69-7.73 (1H, m), 8.14 (1H, d, J=1.8 Hz), 8.58-8.59 (1H, m), 8.81-8.83 (1H, m), 9.91 (1H, s).
  • 10
  • [ 881674-56-2 ]
  • [ 5335-40-0 ]
  • [ 881677-02-7 ]
YieldReaction ConditionsOperation in experiment
56% Reference Example 240 5-(2-Fluorophenyl)-1-[3-(methylsulfonyl)phenyl]sulfonyl}-1H-pyrrole-3-carbaldehyde To a solution (48 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (475 mg) in tetrahydrofuran was added sodium hydride (60% in oil, 302 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (1.66 g) was added dropwise and the mixture was stirred for 30 min, [3-(methylsulfonyl)benzene]sulfonyl chloride (1.28 g) was added, and the mixture was further stirred for 15 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=7:3?2:3), and crystallized from diisopropyl ether· ethyl acetate mixed solvent (4:1) to give the title compound as colorless crystals (yield 576 mg, 56%). 1H-NMR(CDCl3) delta:3.03(3H,s), 6.69(1H,d,J=1.8Hz), 6.97-7.02(1H,m), 7.19-7.22(2H,m), 7.43-7.50(1H,m), 7.63-7.75(2H,m), 7.99-8.00(1H,m), 8.14(1H,d,J=1.8Hz), 8.16-8.19(1H,m), 9.91(1H,s).
In tetrahydrofuran; Reference Example 240 5-(2-Fluorophenyl)-1-[3-(methylsulfonyl)phenyl]sulfonyl}-1H-pyrrole-3-carbaldehyde To a solution (48 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (475 mg) in tetrahydrofuran was added sodium hydride (60% in oil, 302 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (1.66 g) was added dropwise and the mixture was stirred for 30 min, [3-(methylsulfonyl)benzene]sulfonyl chloride (1.28 g) was added, and the mixture was further stirred for 15 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=7:3?2:3), and crystallized from diisopropyl ether-ethyl acetate mixed solvent (4:1) to give the title compound as colorless crystals (yield 576 mg, 56%). 1H-NMR(CDCl3) delta:3.03(3H, s), 6.69(1H, d, J=1.8Hz), 6.97-7.02(1H, m), 7.19-7.22(2H, m), 7.43-7.50(1H, m), 7.63-7.75(2H,m),7.99-8.00(1H,m),8.14(1H,d,J=1.8Hz),8.16-8.19(1H,m),9.91(1H,s).
  • 11
  • [ 851449-41-7 ]
  • [ 881674-56-2 ]
  • [ 881681-30-7 ]
YieldReaction ConditionsOperation in experiment
Example 189 1-[5-(2-Fluorophenyl)-1-({3-[(trifluoromethyl)sulfonyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-methylmethanamine hydrochloride Using <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (189 mg) and 3-[(trifluoromethyl)sulfonyl]benzenesulfonyl chloride (432 mg), a procedure as in Example 187 was performed to give the title compound as a solid (yield 78 mg, 15%). 1H-NMR (DMSO-d6)delta: 2.50 (3H, s), 4.00 (2H, s), 6.58 (1H, s), 7.10-7.25 (3H, m), 7.51-7.60 (1H, m), 7.85 (1H, s), 7.90 (1H, s), 8.06-8.11 (1H, m), 8.22-8.25 (1H, m), 8.54-8.56 (1H, m), 8.91 (2H, br).
  • 12
  • [ 881674-56-2 ]
  • [3-(ethylsulfonyl)benzene]sulfonyl chloride [ No CAS ]
  • [ 881677-04-9 ]
YieldReaction ConditionsOperation in experiment
Reference Example 241 1-[3-(Ethylsulfonyl)phenyl]sulfonyl}-<strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> Using <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (147 mg), sodium hydride (60% in oil, 45 mg), 15-crown-5 (205 mg) and [3-(ethylsulfonyl)benzene]sulfonyl chloride (250 mg), a procedure as in Reference Example 219 was performed to give the title compound as a pale-yellow oil (yield 181 mg, 55%). 1H-NMR (CDCl3)delta: 1.25 (3H, t, J=7.5 Hz), 3.08 (2H, q, J=7.5 Hz), 6.68 (1H, d, J=2.4 Hz), 6.95-7.02 (1H, m), 7.18-7.21 (2H, m), 7.43-7.50 (1H, m), 7.62-7.72 (2H, m), 7.16-7.97 (1H, m), 8.12-8.15 (2H, m), 9.91 (1H, s).
  • 13
  • [ 16133-25-8 ]
  • [ 881674-56-2 ]
  • 1-[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrole-3-yl]-N-methylmethylamine fumaric acid salt [ No CAS ]
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