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[ CAS No. 571159-05-2 ]

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Chemical Structure| 571159-05-2
Chemical Structure| 571159-05-2
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Product Details of [ 571159-05-2 ]

CAS No. :571159-05-2 MDL No. :MFCD03986069
Formula : C14H13Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :282.17 g/mol Pubchem ID :-
Synonyms :

Safety of [ 571159-05-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331-H341 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 571159-05-2 ]

  • Downstream synthetic route of [ 571159-05-2 ]

[ 571159-05-2 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 110-13-4 ]
  • [ 571159-05-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: acetic acid / 1 h / 100 °C 2.1: aluminum (III) chloride / 1,2-dichloro-ethane / 0.5 h / 0 °C 2.2: 2 h / 0 - 20 °C
Multi-step reaction with 2 steps 1.1: acetic acid / methanol / 50 °C 2.1: aluminum (III) chloride / dichloromethane / 2 h / 0 °C 2.2: Cooling with ice
Multi-step reaction with 2 steps 1.1: acetic acid / 1 h / 100 °C 2.1: aluminum (III) chloride / 1,2-dichloro-ethane / 0.5 h / 0 °C 2.2: 2 h / 0 - 20 °C
  • 2
  • [ 110-89-4 ]
  • [ 571159-05-2 ]
  • [ 670270-31-2 ]
YieldReaction ConditionsOperation in experiment
83.8% With triethylamine In acetonitrile for 1h; Reflux; 1 To a solution of le (85 mg, 0.3 mmol) and triethylamine (61 mg, 0.6 mmol) in acetonitrile (10 mL) was added If (28 mg, 0.33 mmol). After being heated to reflux for lhour, the mixture was concentrated and the residue was dissolved in dichloromethane (30 mL), washed with sat. NaHCO3(10 mL), dried over MgS04 and purified by silica column chromatography to give 1 (83 mg, yield: 83.8%). LC/MS: 331.1 (M+l)+. 1H NMR (CDC13, 300 MHz): 7.45-7.49 (2H, dd), 7.10-7.13 (2H, dd), 6.39 (2H, ds), 3.56(2H, s), 2.53-2.56 (4H, m), 2.30 (3H, s), 1.98 (3H, s), 1.62-1.70 (4H, m), 1.44-1.49 (2H, m).
83.8% With triethylamine In acetonitrile for 1h; Reflux; Synthesis of compound 4 (IU1-47) Piperidine (28 mg; 0.33 mmol) was added to a solution of compound 3 (85 mg; 0.3 mmol) and triethylamine (61 mg; 0.6mmol) in acetonitrile (10 ml). After being heated at reflux for 1 h, the mixture was concentrated. The residue was redissolved in dichloromethane (30 ml), washed with saturated aqueous NaHCO3 (10 ml), dried over MgSO4, concentrated in vacuo, and purified by silica gel chromatography to afford the title compound (83 mg; yield, 83.8%). 1H NMR (400 MHz, DMSOd6)of IU1-47 showed: 7.64 (d, J8.8 Hz, 2H), 7.39 (d, J8.8Hz, 2H), 6.50 (s, 1H), 3.43 (s, 2H), 2.50-2.40 (m, 4H), 2.23 (s,3H), 1.95 (s, 3H), 1.55-1.45 (m, 4H), 1.43-1.35 (m, 2H) (supplementalFig. 1). LC-MS (M H) m/z was calculated to be331.2; the experimental value was 331.1 (supplemental Fig. 2).
  • 3
  • [ 106-47-8 ]
  • [ 571159-05-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: acetic acid / 1 h / 100 °C 2.1: aluminum (III) chloride / 1,2-dichloro-ethane / 0.5 h / 0 °C 2.2: 2 h / 0 - 20 °C
Multi-step reaction with 2 steps 1.1: acetic acid / methanol / 50 °C 2.1: aluminum (III) chloride / dichloromethane / 2 h / 0 °C 2.2: Cooling with ice
Multi-step reaction with 2 steps 1.1: acetic acid / 1 h / 100 °C 2.1: aluminum (III) chloride / 1,2-dichloro-ethane / 0.5 h / 0 °C 2.2: 2 h / 0 - 20 °C
  • 4
  • [ 5044-23-5 ]
  • [ 79-04-9 ]
  • [ 571159-05-2 ]
YieldReaction ConditionsOperation in experiment
39.9% Stage #1: chloroacetyl chloride With aluminum (III) chloride In 1,2-dichloro-ethane at 0℃; for 0.5h; Stage #2: 1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole In 1,2-dichloro-ethane at 0 - 20℃; for 2h; 1 To a solution of A1C13 (7.98 g, 60.0 mmol) in 1, 2-dichloroethane (50 mL) was added Id (6.78 g, 60.0 mmol) at 0 °C. The resulting mixture was stirred for 30 min and added to a solution of lc (6.17 g, 30.0 mmoL) in 1 , 2-dichloroethane (50 mL) at 0 °C. The reaction mixture was then warmed to room temperature for 2 hour and poured into ice- water (20 mL). The mixture was extracted with dichloromethane (15 mL x 3), dried over MgS04 and purified by silica column chromatography to give le, 3.37 g, yield: 39.9%
39.9% Stage #1: chloroacetyl chloride With aluminum (III) chloride In 1,2-dichloro-ethane at 0℃; for 0.5h; Stage #2: 1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole In 1,2-dichloro-ethane at 0 - 20℃; for 2h; Synthesis of compound 3 2-Chloroacetyl chloride (6.78 g; 60.0 mmol) was added to asuspension of AlCl3 (7.98 g; 60.0 mmol) in 1,2-dichloroethane (50 ml) at 0 °C. The resulting mixture was stirred for 30 min and was then added to a solution of compound 2 (6.17 g; 30.0 mmol)in 1,2-dichloroethane (50 ml) at 0 °C. The reaction mixture was then allowed to warm to room temperature and stirred for 2 h.The mixture was poured into ice-water (20 ml) and extracted with dichloromethane (3 15 ml). The combined organic layerswere dried over MgSO4, filtered, and concentrated in vacuo. The residue was purified by silica gel chromatography to affordthe title compound (3.37 g; yield, 39.9%).
30% Stage #1: 1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole; chloroacetyl chloride With aluminum (III) chloride In dichloromethane at 0℃; for 2h; Stage #2: With water In dichloromethane Cooling with ice; 5 Synthesis of 2-chloro-1-(1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone (A8) Example 5 Synthesis of 2-chloro-1-(1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone (A8) 2-chloro-1-(1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone (A8): Aluminum chloride (7.42 g, 55.6 mmol) was placed in a dry flask and 10 mL of dry CH2Cl2 was added. The reaction cooled to 0° C. and 2-chloro-acetyl chloride (4.42, 55.6 mmol) was added. Pyrrole (1) (7.18 g, 34.8 mmol) was placed in a flask and taken up in 20 mL dry CH2Cl2. The solution was cooled to 0° C. After 1.5 hours the acid chloride mixture was added to the pyrrole solution. After stirring at 0° C. for 30 min. the reaction was poured onto ice. After the ice melted the layers were separated and the aq. phase was extracted twice with CH2Cl2. The combined layers were washed with brine, dried over MgSO4 and adsorbed onto silica gel. The material was purified using silica gel chromatography (95:5 hexanes:EtOAc). Chloride (A8) was isolated as a white 1H NMR (300 MHz, CDCl3) δ ppm 7.49 (m, 2H), 7.13 (m, 2H), 6.30 (s, 1H), 4.47 (s, 2H), 2.31 (s, 3H), 1.99 (s, 3H); low resolution mass spectrum (ES+) m/z 281.94 [(M+H+); calcd for C14H13Cl2NO+H 282.04]. solid (3.11 g, 10.5 mmol, 30% yield).
  • 5
  • [ 571159-05-2 ]
  • [ 2835-77-0 ]
  • [ 1002443-99-3 ]
YieldReaction ConditionsOperation in experiment
78% Stage #1: 2-chloro-1-(1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone; (2-aminophenyl)(phenyl)methanone With chloro-trimethyl-silane In N,N-dimethyl-formamide at 0℃; Heating; Sealed; Stage #2: With water In N,N-dimethyl-formamide at 20℃; for 1h; Sonication;
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