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CAS No. : | 75717-53-2 | MDL No. : | MFCD00032567 |
Formula : | C9H9ClO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XDJYHQZFRFJSSV-UHFFFAOYSA-N |
M.W : | 200.62 | Pubchem ID : | 12397785 |
Synonyms : |
|
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 : | 1.0 |
Molar Refractivity : | 49.95 |
TPSA : | 46.53 Ų |
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) : | -5.68 cm/s |
Log Po/w (iLOGP) : | 1.96 |
Log Po/w (XLOGP3) : | 2.6 |
Log Po/w (WLOGP) : | 1.82 |
Log Po/w (MLOGP) : | 1.13 |
Log Po/w (SILICOS-IT) : | 2.2 |
Consensus Log Po/w : | 1.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.87 |
Solubility : | 0.274 mg/ml ; 0.00136 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.23 |
Solubility : | 0.119 mg/ml ; 0.000594 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.92 |
Solubility : | 0.238 mg/ml ; 0.00119 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.62 |
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: | Ⅲ |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | Stage #1: With potassium acetate In ethanol for 1 h; Heating / reflux Stage #2: With hydrogenchloride In ethanol; water |
To an ice-cooled solution of boron trichloride (1.2 equiv., 10 mmol, 10 ml of a solution of 1M BC13 in dichloromethane) under N2-atmosphere was added dropwise a solution of J (1 g, 8 mmol,) in dichloromethane (5 ml). Then, chloroacetonitrile (0.7 g, 10 mmol, 1.2 equiv. ) was added dropwise, followed by aluminum(III) chloride (0.5 g, 4 mmol, 0.5 equiv. ) in one portion. The reaction mixture was allowed to warm up to room temperature and was stirred for 6 h. The reaction mixture was diluted with dichloromethane and quenched with IN hydrochloric acid at 0°C. After stirring for 10 min, the aqueous layer was extracted with dichloromethane. The combined organic layers were washed with brine, dried (MgS04) and concentrated Purification by flash chromatography on silica gel (eluent: dichloromethane) afforded the desired product K [Hammond, Milton L.; Zambias, Robert A.; Chang, Michael N.; Jensen, Norman P.; McDonald, John; Thompson, Kathryn; Boulton, David A.; Kopka, Ihor E.; Hand, Karen M. Journal of Medicinal Chemistry 1990,33(3), 908-18] (1 g, yield = 60percent). Intermediate K (0.15 g, 0.75 mmol, I equiv. ) and potassium acetate (0.22 g, 2.2 mmol, 3 equiv. ) were refluxed in ethanol (10 ml) for 1 h. After cooling, the reaction mixture was filtered and concentrated. The residue was mixed with water, and acidified with IN hydrochloric acid to pH = 1. The aqueous solution was extracted with ethyl acetate, the combined extracts were dried (MgS04), filtered and concentrated to afford the desired product L [Hammond, Milton L.; Zambias, Robert A.; Chang, Michael N. ; Jensen, Norman P. ; McDonald, John; Thompson, Kathryn; Boulton, David A.; Kopka, Ihor E.; Hand, Karen M. Journal of Medicinal Chemistry 1990, 33(3), 908-18] (110 mg, yield = 90 percent) as a pink solid The experimental procedures for the condensation reaction of compound L with 4-nitroaniline in acetic acid to form compound M, followed by Vilsmeier-Haack formulation and subsequent Knoevenagel condensation of the benzofuran carbaldehyde N with ethyl cyanoacetate to form compound 0, and finally, intramolecular cyclisation to compound 37 were performed using analogous procedures as exemplified in example 1 for the synthesis of compound f starting from compound a. Compound 37 was obtained as a yellow powder (30 mg, purity (LC) = 80 percent). |
86.8% | With sodium acetate In ethanol for 2 h; Reflux | Compound 3 (3.8 g, 18.9 mmol) was dissolved in ethanol (50.0 mL),Sodium acetate (3.3 g, 39.8 mmol) was added with stirring and refluxed for 2 h.After concentration, add water, extract with dichloromethane (80 mL×3), combine the organic layers, and wash.Saturated brine wash, dry anhydrous Na2SO4,Column chromatography after concentration (PE/EA 15:1, v/v) gave the target compound 4 (2.7 g, 86.8percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With carbon disulfide; aluminium trichloride | ||
With aluminium trichloride In carbon disulfide | ||
With aluminum (III) chloride In dichloromethane at -20 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | In propan-1-ol for 20h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | To an ice-cooled solution of boron trichloride (1.2 equiv., 10 mmol, 10 ml of a solution of 1M BC13 in dichloromethane) under N2-atmosphere was added dropwise a solution of J (1 g, 8 mmol,) in dichloromethane (5 ml). Then, chloroacetonitrile (0.7 g, 10 mmol, 1.2 equiv. ) was added dropwise, followed by aluminum(III) chloride (0.5 g, 4 mmol, 0.5 equiv. ) in one portion. The reaction mixture was allowed to warm up to room temperature and was stirred for 6 h. The reaction mixture was diluted with dichloromethane and quenched with IN hydrochloric acid at 0C. After stirring for 10 min, the aqueous layer was extracted with dichloromethane. The combined organic layers were washed with brine, dried (MgS04) and concentrated Purification by flash chromatography on silica gel (eluent: dichloromethane) afforded the desired product K [Hammond, Milton L.; Zambias, Robert A.; Chang, Michael N.; Jensen, Norman P.; McDonald, John; Thompson, Kathryn; Boulton, David A.; Kopka, Ihor E.; Hand, Karen M. Journal of Medicinal Chemistry 1990,33(3), 908-18] (1 g, yield = 60%). Intermediate K (0.15 g, 0.75 mmol, I equiv. ) and potassium acetate (0.22 g, 2.2 mmol, 3 equiv. ) were refluxed in ethanol (10 ml) for 1 h. After cooling, the reaction mixture was filtered and concentrated. The residue was mixed with water, and acidified with IN hydrochloric acid to pH = 1. The aqueous solution was extracted with ethyl acetate, the combined extracts were dried (MgS04), filtered and concentrated to afford the desired product L [Hammond, Milton L.; Zambias, Robert A.; Chang, Michael N. ; Jensen, Norman P. ; McDonald, John; Thompson, Kathryn; Boulton, David A.; Kopka, Ihor E.; Hand, Karen M. Journal of Medicinal Chemistry 1990, 33(3), 908-18] (110 mg, yield = 90 %) as a pink solid The experimental procedures for the condensation reaction of compound L with 4-nitroaniline in acetic acid to form compound M, followed by Vilsmeier-Haack formulation and subsequent Knoevenagel condensation of the benzofuran carbaldehyde N with ethyl cyanoacetate to form compound 0, and finally, intramolecular cyclisation to compound 37 were performed using analogous procedures as exemplified in example 1 for the synthesis of compound f starting from compound a. Compound 37 was obtained as a yellow powder (30 mg, purity (LC) = 80 %). | |
86.8% | With sodium acetate; In ethanol; for 2h;Reflux; | Compound 3 (3.8 g, 18.9 mmol) was dissolved in ethanol (50.0 mL),Sodium acetate (3.3 g, 39.8 mmol) was added with stirring and refluxed for 2 h.After concentration, add water, extract with dichloromethane (80 mL×3), combine the organic layers, and wash.Saturated brine wash, dry anhydrous Na2SO4,Column chromatography after concentration (PE/EA 15:1, v/v) gave the target compound 4 (2.7 g, 86.8%). |
With sodium acetate; In methanol; for 1.5h;Reflux; | Step2: To a solution of S22-1 (32 g, 160 mmol) in methanol (160 mL) was added sodium acetate (47 g). The mixture was refluxed for 1.5 h, allowed to cool, and filtered. The filtrate was poured into 5% aq. NaC1 (400 mL). The red solid that precipitated was collected by filtration, dried, and recrystallized from ether to afford S22-2. |
With sodium acetate; In methanol; for 1.5h;Reflux; | Step2: To a solution of S22-1 (32 g, 160 mmol) in methanol (160 mL) was added sodium acetate (47 g). The mixture was refluxed for 1.5 h, allowed to cool, and filtered. The filtrate was poured into 5% aq. NaCl (400 mL). The red solid that precipitated was collected by filtration, dried, and recrystallized from ether to afford S22-2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | Stage #1: chloroacetonitrile; 4-methoxy-phenol With boron trichloride In dichloromethane at 0 - 20℃; for 6h; Stage #2: With hydrogenchloride In dichloromethane; water at 0℃; for 0.166667h; | 12 To an ice-cooled solution of boron trichloride (1.2 equiv., 10 mmol, 10 ml of a solution of 1M BC13 in dichloromethane) under N2-atmosphere was added dropwise a solution of J (1 g, 8 mmol,) in dichloromethane (5 ml). Then, chloroacetonitrile (0.7 g, 10 mmol, 1.2 equiv. ) was added dropwise, followed by aluminum(III) chloride (0.5 g, 4 mmol, 0.5 equiv. ) in one portion. The reaction mixture was allowed to warm up to room temperature and was stirred for 6 h. The reaction mixture was diluted with dichloromethane and quenched with IN hydrochloric acid at 0°C. After stirring for 10 min, the aqueous layer was extracted with dichloromethane. The combined organic layers were washed with brine, dried (MgS04) and concentrated Purification by flash chromatography on silica gel (eluent: dichloromethane) afforded the desired product K [Hammond, Milton L.; Zambias, Robert A.; Chang, Michael N.; Jensen, Norman P.; McDonald, John; Thompson, Kathryn; Boulton, David A.; Kopka, Ihor E.; Hand, Karen M. Journal of Medicinal Chemistry 1990,33(3), 908-18] (1 g, yield = 60%). Intermediate K (0.15 g, 0.75 mmol, I equiv. ) and potassium acetate (0.22 g, 2.2 mmol, 3 equiv. ) were refluxed in ethanol (10 ml) for 1 h. After cooling, the reaction mixture was filtered and concentrated. The residue was mixed with water, and acidified with IN hydrochloric acid to pH = 1. The aqueous solution was extracted with ethyl acetate, the combined extracts were dried (MgS04), filtered and concentrated to afford the desired product L [Hammond, Milton L.; Zambias, Robert A.; Chang, Michael N. ; Jensen, Norman P. ; McDonald, John; Thompson, Kathryn; Boulton, David A.; Kopka, Ihor E.; Hand, Karen M. Journal of Medicinal Chemistry 1990, 33(3), 908-18] (110 mg, yield = 90 %) as a pink solid The experimental procedures for the condensation reaction of compound L with 4-nitroaniline in acetic acid to form compound M, followed by Vilsmeier-Haack formulation and subsequent Knoevenagel condensation of the benzofuran carbaldehyde N with ethyl cyanoacetate to form compound 0, and finally, intramolecular cyclisation to compound 37 were performed using analogous procedures as exemplified in example 1 for the synthesis of compound f starting from compound a. Compound 37 was obtained as a yellow powder (30 mg, purity (LC) = 80 %). |
With aluminium trichloride; boron trichloride In dichloromethane; 1,2-dichloro-ethane for 2.5h; | ||
With aluminium trichloride; boron trichloride In 1,2-dichloro-ethane for 2.5h; cooling; |
With aluminum (III) chloride; boron trichloride In dichloromethane; 1,2-dichloro-ethane at 35℃; for 2.5h; Cooling with ice; | 22.1 Step 1: To an ice cooled solution of boron trichloride (1 M in methylene chloride, 194 mL) wasadded a solution of S22-SM (20 g, 160 mmol) in 1,2-dichloroethane (80 mL) dropwise over 10mm. To the resulting mixture was added sequentially chloroacetonitrile (12.3 mL, 192 mmol)dropwise over 2 mm and solid aluminum chloride (10.7 g, 80 mmol) in portions such that thereaction temperature did not exceed 35 °C. The reaction mixture was allowed to stir for 2.5 h and then poured into a mixture of ice and 2 N HC1 (lOOmL). The layers were separated, the aqueous layer was extracted with methylene chloride, and the combined organic extracts were dried (MgSO4,) and concentrated to afford S22-1. | |
Stage #1: 4-methoxy-phenol With boron trichloride In dichloromethane; 1,2-dichloro-ethane for 0.166667h; Cooling with ice; Stage #2: chloroacetonitrile With aluminum (III) chloride In dichloromethane; 1,2-dichloro-ethane at 35℃; for 2.5h; | 22.1 Step 1 : To an ice cooled solution of boron trichloride (1 M in methylene chloride, 194 mL) was added a solution of S22-SM (20 g, 160 mmol) in 1 ,2-dichloroethane (80 mL) dropwise over 10 min. To the resulting mixture was added sequentially chloroacetonitrile (12.3 mL, 192 mmol ) dropwise over 2 min and solid aluminum chloride (10.7 g, 80 mmol) in portions such that the reaction temperature did not exceed 35 °C. The reaction mixture was allowed to stir for 2.5 h and then poured into a mixture of ice and 2 N HC1 (lOOmL). The layers were separated, the aqueous layer was extracted with methylene chloride, and the combined organic extracts were dried (MgS04,) and concentrated to afford S22-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67.4% | With hydrogenchloride; aluminium trichloride; boron trichloride 1) 20 h, 1,2-dichloroethane, 2) 30 min; Yield given. Multistep reaction; | |
3.3% | With hydrogenchloride; aluminium trichloride; boron trichloride 1) 20 h, 1,2-dichloroethane, 2) 30 min; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With potassium carbonate In acetone for 10h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With potassium carbonate In acetone for 10h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With potassium carbonate In acetone for 10h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With potassium carbonate In acetone for 10h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr 3: 41 percent / TiCl4 / CH2Cl2 / 1.5 h / Ambient temperature 4: 76 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 15 min, 2.) from -78 deg C to RT, 2.5 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr 3: 41 percent / TiCl4 / CH2Cl2 / 1.5 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr 3: 41 percent / TiCl4 / CH2Cl2 / 1.5 h / Ambient temperature 4: 76 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 15 min, 2.) from -78 deg C to RT, 2.5 h 5: 91 percent / methanol / Heating 6: 86 percent / NaBH4 / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr 3: 41 percent / TiCl4 / CH2Cl2 / 1.5 h / Ambient temperature 4: 76 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 15 min, 2.) from -78 deg C to RT, 2.5 h 5: 91 percent / methanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr 3: 41 percent / TiCl4 / CH2Cl2 / 1.5 h / Ambient temperature 4: 76 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 15 min, 2.) from -78 deg C to RT, 2.5 h 5: 88 percent / methanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr 3: 41 percent / TiCl4 / CH2Cl2 / 1.5 h / Ambient temperature 4: 76 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 15 min, 2.) from -78 deg C to RT, 2.5 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr 3: 41 percent / TiCl4 / CH2Cl2 / 1.5 h / Ambient temperature 4: 76 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 15 min, 2.) from -78 deg C to RT, 2.5 h 5: 59 percent / methanol / Heating 6: 90 percent / NaBH4 / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr 3: 41 percent / TiCl4 / CH2Cl2 / 1.5 h / Ambient temperature 4: 76 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 15 min, 2.) from -78 deg C to RT, 2.5 h 5: 59 percent / methanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr 3: 41 percent / TiCl4 / CH2Cl2 / 1.5 h / Ambient temperature 4: 76 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 15 min, 2.) from -78 deg C to RT, 2.5 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr 3: 41 percent / TiCl4 / CH2Cl2 / 1.5 h / Ambient temperature 4: 76 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 15 min, 2.) from -78 deg C to RT, 2.5 h 5: methanol / Heating 6: NaBH4 / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr 3: 41 percent / TiCl4 / CH2Cl2 / 1.5 h / Ambient temperature 4: 76 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 15 min, 2.) from -78 deg C to RT, 2.5 h 5: methanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: AcONa / methanol / 1.5 h / Heating 2: 99 percent / H2 / 20percent palladium hydroxide / ethanol / 2280 Torr 3: 41 percent / TiCl4 / CH2Cl2 / 1.5 h / Ambient temperature 4: 76 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 15 min, 2.) from -78 deg C to RT, 2.5 h 5: 88 percent / methanol / Heating 6: 55 percent / H2 / 10percent Pd/C / 2280 Torr |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | Stage #1: 2-chloro-1-(2-hydroxy-5-methoxyphenyl)ethan-1-one; (4-chlorphenyl)magnesium bromide In tetrahydrofuran; toluene at -78 - -30℃; for 0.5h; Inert atmosphere; Stage #2: With methanol In tetrahydrofuran; toluene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | Stage #1: 2-chloro-1-(2-hydroxy-5-methoxyphenyl)ethan-1-one; benzylmagnesium chloride In tetrahydrofuran; toluene at 20 - 55℃; for 1.5h; Inert atmosphere; Stage #2: With hydrogenchloride In tetrahydrofuran; toluene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | Stage #1: 2-chloro-1-(2-hydroxy-5-methoxyphenyl)ethan-1-one; benzylmagnesium chloride In tetrahydrofuran; toluene at -78 - -30℃; for 0.5h; Inert atmosphere; Stage #2: With methanol In tetrahydrofuran; toluene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With boron tribromide In dichloromethane at -78 - 20℃; | |
With boron tribromide In dichloromethane at -78 - 0℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With pyridine In ethanol for 4h; Reflux; | General procedure for the synthesis of derivatives 1 General procedure: To a solution of the appropriate thiosemicarbazone 4 (0.45 mmol) in 2 mL of absolute ethanol were added 90 mg of compound 5 (0.45 mmol, 1 eq) and 36 µL of pyridine (0.45 mmol, 1eq). The solution was stirred at reflux for 4h. After cooling to room temperature, the precipitate was filtered and washed with ethanol (2x5 mL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42% | With pyridine In ethanol for 4h; Reflux; | General procedure for the synthesis of derivatives 1 General procedure: To a solution of the appropriate thiosemicarbazone 4 (0.45 mmol) in 2 mL of absolute ethanol were added 90 mg of compound 5 (0.45 mmol, 1 eq) and 36 µL of pyridine (0.45 mmol, 1eq). The solution was stirred at reflux for 4h. After cooling to room temperature, the precipitate was filtered and washed with ethanol (2x5 mL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine In ethanol for 4h; Reflux; | General procedure for the synthesis of derivatives 1 General procedure: To a solution of the appropriate thiosemicarbazone 4 (0.45 mmol) in 2 mL of absolute ethanol were added 90 mg of compound 5 (0.45 mmol, 1 eq) and 36 µL of pyridine (0.45 mmol, 1eq). The solution was stirred at reflux for 4h. After cooling to room temperature, the precipitate was filtered and washed with ethanol (2x5 mL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With pyridine In ethanol for 4h; Reflux; | General procedure for the synthesis of derivatives 1 General procedure: To a solution of the appropriate thiosemicarbazone 4 (0.45 mmol) in 2 mL of absolute ethanol were added 90 mg of compound 5 (0.45 mmol, 1 eq) and 36 µL of pyridine (0.45 mmol, 1eq). The solution was stirred at reflux for 4h. After cooling to room temperature, the precipitate was filtered and washed with ethanol (2x5 mL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With pyridine In ethanol for 4h; Reflux; | General procedure for the synthesis of derivatives 1 General procedure: To a solution of the appropriate thiosemicarbazone 4 (0.45 mmol) in 2 mL of absolute ethanol were added 90 mg of compound 5 (0.45 mmol, 1 eq) and 36 µL of pyridine (0.45 mmol, 1eq). The solution was stirred at reflux for 4h. After cooling to room temperature, the precipitate was filtered and washed with ethanol (2x5 mL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With pyridine In ethanol for 4h; Reflux; | General procedure for the synthesis of derivatives 1 General procedure: To a solution of the appropriate thiosemicarbazone 4 (0.45 mmol) in 2 mL of absolute ethanol were added 90 mg of compound 5 (0.45 mmol, 1 eq) and 36 µL of pyridine (0.45 mmol, 1eq). The solution was stirred at reflux for 4h. After cooling to room temperature, the precipitate was filtered and washed with ethanol (2x5 mL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39% | With pyridine In ethanol for 4h; Reflux; | General procedure for the synthesis of derivatives 1 General procedure: To a solution of the appropriate thiosemicarbazone 4 (0.45 mmol) in 2 mL of absolute ethanol were added 90 mg of compound 5 (0.45 mmol, 1 eq) and 36 µL of pyridine (0.45 mmol, 1eq). The solution was stirred at reflux for 4h. After cooling to room temperature, the precipitate was filtered and washed with ethanol (2x5 mL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
37% | With pyridine In ethanol for 4h; Reflux; | General procedure for the synthesis of derivatives 1 General procedure: To a solution of the appropriate thiosemicarbazone 4 (0.45 mmol) in 2 mL of absolute ethanol were added 90 mg of compound 5 (0.45 mmol, 1 eq) and 36 µL of pyridine (0.45 mmol, 1eq). The solution was stirred at reflux for 4h. After cooling to room temperature, the precipitate was filtered and washed with ethanol (2x5 mL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With pyridine In ethanol for 4h; Reflux; | General procedure for the synthesis of derivatives 1 General procedure: To a solution of the appropriate thiosemicarbazone 4 (0.45 mmol) in 2 mL of absolute ethanol were added 90 mg of compound 5 (0.45 mmol, 1 eq) and 36 µL of pyridine (0.45 mmol, 1eq). The solution was stirred at reflux for 4h. After cooling to room temperature, the precipitate was filtered and washed with ethanol (2x5 mL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With pyridine In ethanol for 4h; Reflux; | General procedure for the synthesis of derivatives 1 General procedure: To a solution of the appropriate thiosemicarbazone 4 (0.45 mmol) in 2 mL of absolute ethanol were added 90 mg of compound 5 (0.45 mmol, 1 eq) and 36 µL of pyridine (0.45 mmol, 1eq). The solution was stirred at reflux for 4h. After cooling to room temperature, the precipitate was filtered and washed with ethanol (2x5 mL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42% | With pyridine In ethanol for 4h; Reflux; | General procedure for the synthesis of derivatives 1 General procedure: To a solution of the appropriate thiosemicarbazone 4 (0.45 mmol) in 2 mL of absolute ethanol were added 90 mg of compound 5 (0.45 mmol, 1 eq) and 36 µL of pyridine (0.45 mmol, 1eq). The solution was stirred at reflux for 4h. After cooling to room temperature, the precipitate was filtered and washed with ethanol (2x5 mL). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sodium acetate / methanol / 1.5 h / Reflux 2: sodium tetrahydroborate; methanol / 0 - 20 °C | ||
Multi-step reaction with 2 steps 1: sodium acetate / methanol / 1.5 h / Reflux 2: methanol; sodium tetrahydroborate / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sodium acetate / methanol / 1.5 h / Reflux 2: sodium tetrahydroborate; methanol / 0 - 20 °C 3: trifluoroacetic acid / acetonitrile 4: boron tribromide / dichloromethane / 2 h / -60 - 0 °C / Inert atmosphere | ||
Multi-step reaction with 4 steps 1: sodium acetate / methanol / 1.5 h / Reflux 2: methanol; sodium tetrahydroborate / 0 - 20 °C 3: trifluoroacetic acid / acetonitrile 4: boron tribromide / dichloromethane / 2 h / -60 - 0 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: sodium acetate / methanol / 1.5 h / Reflux 2: sodium tetrahydroborate; methanol / 0 - 20 °C 3: trifluoroacetic acid / acetonitrile 4: boron tribromide / dichloromethane / 2 h / -60 - 0 °C / Inert atmosphere 5: 1H-imidazole / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere | ||
Multi-step reaction with 5 steps 1: sodium acetate / methanol / 1.5 h / Reflux 2: methanol; sodium tetrahydroborate / 0 - 20 °C 3: trifluoroacetic acid / acetonitrile 4: boron tribromide / dichloromethane / 2 h / -60 - 0 °C / Inert atmosphere 5: 1H-imidazole / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With aluminum (III) chloride; boron trichloride In dichloromethane at 0 - 25℃; for 6h; Inert atmosphere; | 4.1.23. 2-Chloro-1-(2-hydroxy-5-methoxyphenyl)ethan-1-one (35) To a dichloromethane solution of boron trichloride (12.0 mmol) was added dropwise a solution of 4-methoxyphenol (34,10.0 mmol) in dichloromethane (20 mL) at 0 °C under nitrogen. And then, chloroacetonitrile (12.0 mmol) was added dropwise, followed by aluminum chloride (5.0 mmol) in one portion. The reaction mixture was allowed to warm to room temperature and was stirred for 6 h until the starting material disappeared completely. The reactionmixture was quenched with 1 N hydrochloric acid at 0 °C. After stirring for 10 min, the aqueous layer was extracted withdichloromethane (3 30 mL). The combined organic layers werewashed with brine, dried with anhydrous Na2SO4 and evaporatedunder reduced pressure. The crude mixture was purified by silica gel column chromatography (petroleum ether/ethyl acetate 30/1) to afford the desired compound 35. Yellow solid, yield 66%; 1H NMR (400 MHz, CDCl3) δ 11.32 (s, 1H), 7.18 (dd, J = 9.1, 2.8 Hz, 1H), 7.11 (d,J 2.4 Hz, 1H), 6.98 (dd, J = 9.1, 1.9 Hz, 1H), 4.70 (s, 2H), 3.81 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: aluminum (III) chloride / dichloromethane / 12 h / 20 °C 2: aluminum (III) chloride / dichloromethane / 12 h / 20 °C / Cooling with ice | ||
Multi-step reaction with 2 steps 1: aluminum (III) chloride / dichloromethane / 24 h / -20 - 20 °C 2: aluminum (III) chloride / dichloromethane / 12 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88.8% | With aluminum (III) chloride In dichloromethane at 0 - 20℃; for 12h; | |
84 mg | With aluminum (III) chloride In dichloromethane at 20℃; for 12h; Cooling with ice; | 1 Example 1 Compound 2 (100 mg, 0.47 mmol) was dissolved in anhydrous dichloromethane (10 mL),Aluminum chloride (93.2 mg, 0.7 mmol) was added in portions under ice-water bath and stirred for 12 h at room temperature.Pour the reaction slowly into crushed ice.Slowly drip in concentrated hydrochloric acid to adjust pH to 2 and stir for 30 minutes before adding water.Dichloromethane extraction (30mL × 3), combined organic layer, washed with water,Saturated brine wash, anhydrous Na2SO4,Column chromatography after concentration (PE/EA 20:1, v/v) gave the target compound 3 (84 mg, 89.8%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sodium acetate / ethanol / 2 h / Reflux 2: sodium hydride / tetrahydrofuran / 12 h / 0 - 20 °C / Inert atmosphere | ||
Multi-step reaction with 2 steps 1.1: sodium acetate / ethanol / 2 h / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.17 h / 0 °C / Inert atmosphere 2.2: 12 h / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: sodium acetate / ethanol / 2 h / Reflux 2: sodium hydride / tetrahydrofuran / 12 h / 0 - 20 °C / Inert atmosphere 3: borane-THF / tetrahydrofuran / 3 h / 0 °C / Inert atmosphere; Reflux | ||
Multi-step reaction with 3 steps 1.1: sodium acetate / ethanol / 2 h / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.17 h / 0 °C / Inert atmosphere 2.2: 12 h / 0 - 20 °C / Inert atmosphere 3.1: borane-THF / tetrahydrofuran / 3 h / Inert atmosphere; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sodium acetate / ethanol / 2 h / Reflux 2: sodium hydride / tetrahydrofuran / 12 h / 0 - 20 °C / Inert atmosphere 3: borane-THF / tetrahydrofuran / 3 h / 0 °C / Inert atmosphere; Reflux 4: Reflux | ||
Multi-step reaction with 4 steps 1.1: sodium acetate / ethanol / 2 h / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.17 h / 0 °C / Inert atmosphere 2.2: 12 h / 0 - 20 °C / Inert atmosphere 3.1: borane-THF / tetrahydrofuran / 3 h / Inert atmosphere; Reflux 4.1: 12 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: sodium acetate / ethanol / 2 h / Reflux 2: sodium hydride / tetrahydrofuran / 12 h / 0 - 20 °C / Inert atmosphere 3: borane-THF / tetrahydrofuran / 3 h / 0 °C / Inert atmosphere; Reflux 4: Reflux 5: trichlorophosphate / dichloromethane / 0 - 20 °C / Inert atmosphere | ||
Multi-step reaction with 5 steps 1.1: sodium acetate / ethanol / 2 h / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.17 h / 0 °C / Inert atmosphere 2.2: 12 h / 0 - 20 °C / Inert atmosphere 3.1: borane-THF / tetrahydrofuran / 3 h / Inert atmosphere; Reflux 4.1: 12 h / Reflux 5.1: trichlorophosphate / dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: sodium acetate / ethanol / 2 h / Reflux 2.1: sodium hydride / tetrahydrofuran / 12 h / 0 - 20 °C / Inert atmosphere 3.1: borane-THF / tetrahydrofuran / 3 h / 0 °C / Inert atmosphere; Reflux 4.1: Reflux 5.1: trichlorophosphate / dichloromethane / 0 - 20 °C / Inert atmosphere 6.1: thionyl chloride / tetrahydrofuran / 2 h / Reflux 6.2: 12 h / 20 °C | ||
Multi-step reaction with 6 steps 1.1: sodium acetate / ethanol / 2 h / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.17 h / 0 °C / Inert atmosphere 2.2: 12 h / 0 - 20 °C / Inert atmosphere 3.1: borane-THF / tetrahydrofuran / 3 h / Inert atmosphere; Reflux 4.1: 12 h / Reflux 5.1: trichlorophosphate / dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere 6.1: dichloromethane / 12 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: sodium acetate / ethanol / 2 h / Reflux 2.1: sodium hydride / tetrahydrofuran / 12 h / 0 - 20 °C / Inert atmosphere 3.1: borane-THF / tetrahydrofuran / 3 h / 0 °C / Inert atmosphere; Reflux 4.1: Reflux 5.1: trichlorophosphate / dichloromethane / 0 - 20 °C / Inert atmosphere 6.1: thionyl chloride / tetrahydrofuran / 2 h / Reflux 6.2: 12 h / 20 °C 7.1: boron tribromide / dichloromethane / -78 - 0 °C / Inert atmosphere | ||
Multi-step reaction with 7 steps 1.1: sodium acetate / ethanol / 2 h / Reflux 2.1: sodium hydride / tetrahydrofuran / 0.17 h / 0 °C / Inert atmosphere 2.2: 12 h / 0 - 20 °C / Inert atmosphere 3.1: borane-THF / tetrahydrofuran / 3 h / Inert atmosphere; Reflux 4.1: 12 h / Reflux 5.1: trichlorophosphate / dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere 6.1: dichloromethane / 12 h / 20 °C 7.1: boron tribromide / dichloromethane / 6 h / -78 - 0 °C / Inert atmosphere |
Tags: 75717-53-2 synthesis path| 75717-53-2 SDS| 75717-53-2 COA| 75717-53-2 purity| 75717-53-2 application| 75717-53-2 NMR| 75717-53-2 COA| 75717-53-2 structure
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