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[ CAS No. 64248-62-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 64248-62-0
Chemical Structure| 64248-62-0
Structure of 64248-62-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 64248-62-0 ]

CAS No. :64248-62-0 MDL No. :MFCD00011666
Formula : C7H3F2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :BTBFCBQZFMQBNT-UHFFFAOYSA-N
M.W : 139.10 Pubchem ID :587203
Synonyms :

Calculated chemistry of [ 64248-62-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.07
TPSA : 23.79 ?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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 2.32
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.445 mg/ml ; 0.0032 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.745 mg/ml ; 0.00535 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.135 mg/ml ; 0.000971 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 64248-62-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 64248-62-0 ]

* 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 [ 64248-62-0 ]

[ 64248-62-0 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 67-56-1 ]
  • [ 64248-62-0 ]
  • [ 331-62-4 ]
  • 2
  • [ 2785-78-6 ]
  • [ 64248-62-0 ]
  • 2-cyano-6,9-dimethyldibenzo[1,4]dioxine [ No CAS ]
  • 3
  • [ 109-65-9 ]
  • [ 64248-62-0 ]
  • [ 94050-90-5 ]
  • [ 122008-78-0 ]
YieldReaction ConditionsOperation in experiment
92% To a 250-milliliter (mL) bottom-drain round bottom flask equipped with an overhead stirrer, cold water condenser, thermocouple, and a controlled infra-red heating lamp was added 42.1 grams (g) of R-(+)-2-(hydroxyphenoxy)propionic acid [MAQ-Acid] and 71.6 g of acetonitrile. This mixture was stirred and heated to 75 C., by which time the MAQ-Acid had fully dissolved.To a one-liter jacketed bottom-drain cylindrical flask equipped with an overhead stirrer, heating/cooling bath and cold water condenser was added 94.7 g of acetonitrile, 2.53 g of water and 74.7 g of powdered potassium carbonate (-325 mesh). This mixture was mixed and heated to 50 C.The MAQ-Acid solution was then slowly dripped through a Teflon tube directly from the solution flask into the K2CO3 slurry over about 2 hours. Upon completion of the addition, the temperature was raised to 75 C. and held for 1 hour.This slurry was transferred to a 325-mL pressure vessel equipped with an overhead stirrer, thermocouple, controlled heating mantle, pressure relief and a pressure gauge. To the slurry was then added 33.1 g of 3,4-DFBN. The vessel was sealed; mixing was started and then the mixture was heated to 135 C. for 7 hours. The pressure reached 53 psig.The vessel was cooled to 60 C., opened and 35.1 g of n-butyl bromide was added. The vessel was resealed, mixing was started and then the mixture was heated to 100 C. for 6 hours. The pressure reached 19 psig.The vessel was cooled to 60 C. and the contents transferred to a 500-mL 3-neck bottom-drain round bottom flask equipped with an overhead stirrer, thermocouple, controlled heating mantle, 6-inch Vigreux column with a cold water condenser and 250-mL round bottom receiver, a secondary dry ice/acetone condenser with a 125-mL round bottom received, and a vacuum pump with variable vacuum control. To this slurry, 61.9 g of previously made cyhalofop-butyl was added (assay=96 percent). Mixing was started, vacuum was pulled to 200 mm Hg and heat was applied to remove acetonitrile. When the bottoms temperature reached 80 C., the vacuum was slowly reduced to 60 mm Hg. When the bottoms temperature reached 120 C., the distillation was stopped.The slurry was cooled to 60 C. and 147 g of 50 C. water was added. The two-phase mixture was stirred for 15 minutes while maintaining a temperature of 50 C. Mixing was stopped and the resulting two phases allowed to settle for 15 minutes. The lower aqueous salt-containing phase was drained off. To the upper phase was added 105 g of 50 C. water and the mixture again stirred for 15 minutes while maintaining a temperature of 50 C. Mixing was stopped and the resulting two-phase mixture was allowed to settle for 15 minutes. The lower cyhalofop-butyl phase was drained off and set aside, and the upper aqueous layer removed. The cyhalofop-butyl phase was returned to the flask. Vacuum was pulled to 60 mm Hg and heating applied to distill off entrained water. When the temperature reached 120 C., the distillation was stopped.The mass of this final product was 141 g (assaying 96 percent cyhalofop-butyl), constituting an effective yield of 92 percent. The ratio of R(+)/S(-)cyhalofop-butyl isomers was 98.5/1.5.
  • 4
  • [ 64248-62-0 ]
  • [ 1072-84-0 ]
  • [ 1406042-51-0 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 120℃; Intermediate 621 -(4-Cvano-2-fluorophenyl)-1 H-<strong>[1072-84-0]imidazole-4-carboxylic acid</strong>A mixture of 1 H-<strong>[1072-84-0]imidazole-4-carboxylic acid</strong> (500 mg), 4-fluoro-3-fluorobenzonitrile (0.93 g), and Nu,Nu-diisopropyl-ethyl amine (3.6 mL) in N,N-dimethylformamide (6 mL) is heated to 120 °C overnight. The crude product is purified by HPLC. LC (method 20): tR = 1 .85 min; Mass spectrum (APCI): m/z = 232 [M+H]+.
With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 120℃; 1-(4-Cyano-2-fluorophenyl)-1H-<strong>[1072-84-0]imidazole-4-carboxylic acid</strong> A mixture of 1H-<strong>[1072-84-0]imidazole-4-carboxylic acid</strong> (500 mg), 4-fluoro-3-fluorobenzonitrile (0.93 g), and N,N-diisopropyl-ethyl amine (3.6 mL) in N,N-dimethylformamide (6 mL) is heated to 120° C. overnight. The crude product is purified by HPLC. LC (method 20): tR=1.85 min; Mass spectrum (APCI): m/z=232 [M+H]+.
  • 5
  • [ 1196473-37-6 ]
  • [ 64248-62-0 ]
  • [ 1213786-75-4 ]
  • 6
  • [ 1196473-37-6 ]
  • [ 64248-62-0 ]
  • [ 1213786-71-0 ]
  • 7
  • [ 64248-62-0 ]
  • [ 94050-90-5 ]
  • (R)-2-[4-cyano-2-fluorophenoxy]propionic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl acetamide; at 120℃; for 5h; The 250 ml flask is put in the four N, N-dimethyl acetamide 100 ml, potassium carbonate 60g (0.42mol), then batch input (R) - 2 - (4-hydroxyphenoxy) propionic acid 26g (0.14mol), after finishing the feeding, and then placed into the 3,4-difluorobenzene nitrile 20g (0.14mol), then heating to 120 C, thermal insulation reaction 5 hours, reaction is ended. Evaporation unless the solvent is distilled under reduced pressure, to room temperature water 150 ml dissolved, using 30% dilute sulfuric acid to adjust the pH value to 4-5, agitating precipitated solid, filtering to obtain the (R) - 2 - [4 - (2-fluoro-4-nitrile yl)-phenoxy]-propionic acid backup.
  • 8
  • [ 64248-62-0 ]
  • [ 94050-90-5 ]
  • (R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propionic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
78.4% 100 ml of acetonitrile(R) 2- [4-hydroxy-phenoxy] propionic acid (10.0 g, 54.89 mmol)Potassium carbonate (8.0 g,57.31 mmol),Stir at room temperature for 30 minutes.A solution of 3,4-difluorobenzonitrile (9 g, 64.70 mmol)Heated to reflux,Insulation for 6 hours,High performance liquid chromatography detection reaction is completed.The temperature dropped to room temperature,Add 250 ml of water,Extracted twice with ethyl acetate,Every time50ml.Water ice bath cold to 0 , dropping dilute hydrochloric acid solution to PH value of 3-4, gradually solid precipitation, keep the temperature 0-10 followingContinue stirring for 1 hour, filter, filter cake 50ml cold water wash twice,50 degrees vacuum drying to constant weight,To obtain 13.5g (content 96%) classA white solid is (R) 2- [4- (4-cyano-2-fluorophenoxy) -phenoxy] propionic acid. Yield 78.4%
65.7% In N, N-dimethylformamide (DMF, 40 mL)(R) -2- (4-hydroxyphenoxy) propionic acid (3.03 g, 0.02 mol) was added,Potassium carbonate (5.52 g, 0.04 mol) was added in portions,Heating to 70 ~ 80 ,Continuous stirring 1h,(2.38 g, 0.02 mol) of 3,4-difluorobenzonitrileContinue stirring reaction 6 ~ 7h.Cooled to room temperature,Poured into ice water (250 mL)Slowly adding dilute hydrochloric acid,Adjusted to pH 4 to 5,Filter,Washed,Dried in a vacuum oven(R) -2- [4- (4-cyano-2-fluorophenoxy) phenoxy] propionic acid as a gray solid3.26 g, yield 65.7%.
65.7% In N, N-dimethylformamide (DMF, 40 mL)(R) -2- (4-hydroxyphenoxy) propionic acid (3.03 g, 0.02 mol) was added,Potassium carbonate (5.52 g, 0.04 mol) was added in portions,Heating to 70 C to 80 C,Continuous stirring 1h,(2.38 g, 0.02 mol) of 3,4-difluorobenzonitrile was added in portions,Continue to stir the reaction 6 ~ 7h.Cooled to room temperature,Poured into ice water (250 mL)Slowly add dilute hydrochloric acid,Adjusted to pH 4 to 5,Filter,Washed,(R) -2- [4- (4-cyano-2-fluorophenoxy) phenoxy] propionic acid as a gray solid in (R) -2- [4- (4-cyanide) Yl-2-fluorophenoxy) phenoxy] propionic acid3.26g,Yield 65.7%.
65.7% In N, N-dimethylformamide (DMF, 40 mL)Join(R) -2- (4-hydroxyphenoxy) propionic acid (3.03 g, 0.02 mol)Potassium carbonate (5.52 g, 0.04 mol) was added in portions,Heating to 70 ~ 80 , stirring for 1h,Join by volume3,4-difluorobenzonitrile (2.38 g, 0.02 mol)Continue stirring reaction 6 ~ 7h. Cooled to room temperature,Poured into ice water (250 mL)Slowly add dilute hydrochloric acid, adjusted to pH 4 ~ 5, suction filter, washed, dried in a vacuum oven(R) -2- [4- (4-cyano-2-fluorophenoxy) phenoxy] propionic acidGray solid(R) -2- [4- (4-cyano-2-fluorophenoxy) phenoxy] propionic acid3.26 g, yield 65.7%.
65.7% In N, N-dimethylformamide (DMF, 40 mL)(R) -2- (4-hydroxyphenoxy) propionic acid (3.03 g, 0.02 mol) was added,Potassium carbonate (5.52 g, 0.04 mol) was added in portions,Heating to 70 C to 80 C,Continuous stirring 1h,(2.38 g, 0.02 mol) of 3,4-difluorobenzonitrile was added in portions,Continue stirring reaction 6 ~ 7h.Cooled to room temperature,Poured into ice water (250 mL)Slowly adding dilute hydrochloric acid,Adjusted to pH 4 ~ 5, suction filter,Washed,Dried in a vacuum oven(R) -2- [4- (4-cyano-2-fluorophenoxy) phenoxy] propionic acid as a gray solid(R) -2- [4- (4-cyano-2-fluorophenoxy) phenoxy] propionic acid3.26g,Yield 65.7%.
65.7% In N,N-dimethylformamide (DMF, 40 mL),Add <strong>[94050-90-5](R)-2-(4-hydroxyphenoxy)propionic acid</strong> (3.03 g,0.02mol),Potassium carbonate (5.52 g, 0.04 mol) was added in portions.Warming up to 70 C ~ 80 C,Stirring for 1 hour,3,4-difluorobenzonitrile (2.38 g, 0.02 mol) was added in portions,Stirring reaction was continued for 6-7 hours.Cool to room temperature,Pour into ice water (250mL),Slowly add dilute hydrochloric acid,Adjust to pH 4 ~ 5, suction filtration, water wash,Dryed by vacuum drying oven(R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propionic acidGray solid(R)-2-[4-(4-Cyano-2-fluorophenoxy)phenoxy]propanoic acid 3.26 g,The yield was 65.7%.
With 1,4-diaza-bicyclo[2.2.2]octane; 18-crown-6 ether; potassium carbonate; In N,N-dimethyl acetamide; at 60℃; for 3h; Was charged into a 250 mL four-necked flaskN, N-dimethylacetamideN, N-dimethylacetamide100 mL,Potassium carbonate 50 g,Triethylene diamineTriethylene diamine5 g and a phase transfer catalyst18-crown-60.3 g,And then put into batches(R) -2- (4-hydroxyphenoxy) propionic acid (26 g, 0.14 mol)A large number of bubbles are generated;(R) -2- (4-hydroxyphenoxy) propionic acid was added and 3,4-difluorobenzonitrile was added20 g (0.14 mol),Then, the temperature was raised to 60 C, and the reaction was allowed to proceed for 3 hours while maintaining the reaction. The solvent was distilled off under reduced pressure, and the solution was cooled to room temperature and 150 mL of water was added theretoDissolved in 15% dilute hydrochloric acid to adjust the pH value to 4 to 5, stirring precipitation of solid, filtered(R) -2- [4- (2-fluoro-4-cyano) -phenoxy] -propionic acid
With tetrabutylammomium bromide; potassium carbonate; In N,N-dimethyl-formamide; at 60 - 70℃; for 2h; 500 g of DMF was added to a 1000 mL four-necked flask, 100 g of compound A was charged,113.6 g of potassium carbonate and 5 g of tetrabutylammonium bromide, the temperature was raised to 60 C, and 83.9 g was added dropwise3,4-difluorobenzonitrile in 50 g of DMF in a mixed solution at a controlled temperature of 65 to 70 C,After completion of the dropwise addition, the reaction was allowed to proceed for about 2 hours, the reaction was completed,With hydrochloric acid to adjust the pH to 7 ~ 8, stirring 1 hour, filtration, the solid is the etherification (compound F), drying.
With tetrabutylammomium bromide; sodium carbonate; In toluene; at 55 - 60℃; for 2h; To a 1000 mL four-necked flask was added 500 g of toluene,100 g of compound A was charged,87.3 g of sodium carbonate and 5 g of tetrabutylammonium bromide,Heating up to 60 ,A mixed solution of 83.9 g of compound B in 50 g of toluene was added dropwise,Control temperature 60 ~ 55 ,Drop finished,Reaction for about 2 hours,The reaction ends,Added to 1000 g of water,With hydrochloric acid to adjust the pH to 7 ~ 8,Stirring for 1 hour,Layered,The etherate extract is ready for use.
With tetrabutylammomium bromide; potassium carbonate; In N,N-dimethyl-formamide; at 60 - 70℃; for 2h; Into a 1000 mL four-necked flask, 500 g of DMF was charged and 100 g of Compound A, 1 was charged13.6 g of potassium carbonate and 5 g of tetrabutylammonium bromide, warmed to 60 C.,A mixed solution of 83.9 g of compound B in 50 g of DMF was added dropwise thereto at a controlled temperature of 65 to 70 C,The addition was complete, the reaction for about 2 hours, the reaction was completed, added to 1000g of water,With hydrochloric acid to adjust the pH to 7 ~ 8, stirred for 1 hour, filtered,The solid is etherified, dried.
With 1,4-diaza-bicyclo[2.2.2]octane; 18-crown-6 ether; potassium carbonate; In N,N-dimethyl acetamide; at 60℃; for 3h; To the 250 ml four-mouth flask, input N,N-dimethylacetamide 100 ml, potassium carbonate 50 g, triethylenediamine 5 g and a phase transfer catalyst 18-crown-6 0.3g. Then by batches input <strong>[94050-90-5](R)-2-(4-hydroxyphenoxy)propionic acid</strong> 26 g (0.14 mol), a large number of bubble generated; Wait until <strong>[94050-90-5](R)-2-(4-hydroxyphenoxy)propionic acid</strong> inputting is finished, and then input 3,4-difluorobenzonitrile 20 g (0.14 mol), then heat to 60 C, maintain temperature reaction 3 hours. End of the reaction. The solvent is distilled under reduced pressure steam in addition to, the room temperature water 150 ml dissolved, for 15% dilute hydrochloric acid to adjust the pH value to 4-5, stirring precipitated solid, filtered to obtain the (R)-2-[4-(2-fluoro-4-cyanophenoxy)phenoxy]propanoic acid and set aside.

  • 9
  • [ 64248-62-0 ]
  • [ 94050-90-5 ]
  • (R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propionic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
65.7% In N, N - dimethyl formamide (DMF, 40 ml) in, adding (R)-2 - (4 - hydroxy-phenoxy) propionic acid (3.03 g, 0 . 02 muM), batch adding potassium carbonate (5.52 g, 0 . 04 muM), raising the temperature to 70 C -80 C lower, continuing stirring 1 h, [...] adding 3, 4 - difluoro phenyl nitrile (2.38 g, 0 . 02 muM), continuing to stir 6 - 7 the H. Cooling to room temperature, poured into ice water (250 ml) in, slowly adding dilute hydrochloric acid, adjusted to pH 4 - 5, filtering, washing, by vacuum drying oven drying to obtain the (R)-2 - [4 - (4 - cyano -2 - monofluoro-benzene oxygen radical) phenoxy] propionic acid gray solid (R)-2 - [4 - (4 - cyano -2 - monofluoro-benzene oxygen radical) phenoxy] propionic acid 3.26 g, yield 65.7%.
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