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[ CAS No. 1099597-93-9 ] {[proInfo.proName]}

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Chemical Structure| 1099597-93-9
Chemical Structure| 1099597-93-9
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Product Details of [ 1099597-93-9 ]

CAS No. :1099597-93-9 MDL No. :MFCD11100532
Formula : C7H3ClF4 Boiling Point : -
Linear Structure Formula :- InChI Key :XBBZLOUANPLRIR-UHFFFAOYSA-N
M.W : 198.55 Pubchem ID :18792118
Synonyms :

Calculated chemistry of [ 1099597-93-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.41
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 5.07
Log Po/w (MLOGP) : 4.37
Log Po/w (SILICOS-IT) : 3.91
Consensus Log Po/w : 3.79

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.05 mg/ml ; 0.000252 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.121 mg/ml ; 0.000611 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.013 mg/ml ; 0.0000656 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.53

Safety of [ 1099597-93-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1099597-93-9 ]

* 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 [ 1099597-93-9 ]

[ 1099597-93-9 ] Synthesis Path-Downstream   1~22

YieldReaction ConditionsOperation in experiment
74% With trichloroisocyanuric acid; bromine In tetrachloromethane at -10 - 100℃; for 18h; Photolysis; 10 Exploring the scope of chlorodecarboxylation reaction of arenecarboxylic acids General procedure: Round bottom flask equipped with Dimroth condenser (chilled to -10 °C) was charged with arenecarboxylic acid (1.8 mmol), chloroisocyanurate, brominating agent and solvent (8 mL). The mixture was magnetically stirred and heated in an oil bath under 3 W LED warm-white lamp irradiation (LL) or under fluorescent room light irradiation (FL). The cooled reaction mixture was filtered through a short silica gel pad, washed with 1 M aq Na2SO3, dried over Na2SO4, filtered and the solvent was removed by distillation. In case of volatile product the yield was determined by gas chromatography (GC) with internal standard. The results are presented in Table 7
  • 2
  • [ 773837-37-9 ]
  • 1-chloro-2-fluoro-3-(trifluoromethyl)benzene [ No CAS ]
  • [ 129604-28-0 ]
YieldReaction ConditionsOperation in experiment
87.6% In N,N-dimethyl acetamide at 90 - 100℃; for 4h; 1.2; 2.2; 3.2; 4.2 2) Preparation of 2-chloro-6-trifluoromethyl benzonitrile 180g of 2-fluoro-3-chlorobenzotrifluoride was dissolved in 360mL of dry N,N-dimethylacetamide, the temperature was raised to 90°C, and 42.0g of sodium cyanide was slowly added in batches. After the addition, the temperature was kept at 90-100°C and stirred for 4 hours, and N,N-dimethylacetamide was recovered under reduced pressure. The residue was dissolved in 900 mL of ethyl acetate, washed successively with water and saturated sodium chloride aqueous solution, dried over anhydrous sodium sulfate, concentrated, and the residue was distilled under reduced pressure to obtain 163.6 g of off-white solid. It is 2-chloro-6-trifluoromethyl benzonitrile. GC content 97.8%, yield 87.6%
18 g In N,N-dimethyl-formamide at 100℃; for 6h; 2; 4; 5 20 g of 2-fluoro-3-chlorobenzotrifluoride was dissolved in 200 mL of N,N-dimethylformamide, 5.9 g of sodium cyanide was added, and the temperature was raised to 100 ° C for 6 hours, and the reaction solution was cooled to room temperature. The resulting sodium fluoride and unreacted sodium cyanide were removed by filtration, and the filtrate recovered from DMF, and the product was evaporated under reduced pressure to give 18 g of white solid. HPLC > 98%.
163.6 g In N,N-dimethyl acetamide at 90 - 100℃; for 4h; 1.b; 2.b b) Preparation of Intermediate 2 180g of Intermediate 1 was dissolved in 360mL of dry N,N-dimethylacetamide, the temperature was raised to 90°C, and 42.0g of sodium cyanide was slowly added in batches.After the addition, the temperature was kept at 90-100°C and stirred for 4 hours, and N,N-dimethylacetamide was recovered under reduced pressure. The residue was dissolved in 900 mL of ethyl acetate, washed successively with water and saturated aqueous sodium chloride solution, dried over anhydrous sodium sulfate, concentrated, and the residue was distilled under reduced pressure.163.6 g of Intermediate 2 was obtained as an off-white solid.GC content 99.5%, yield 87.6%
  • 3
  • [ 1099597-93-9 ]
  • [ 68-12-2 ]
  • [ 2385871-45-2 ]
YieldReaction ConditionsOperation in experiment
96.4% Stage #1: 2-fluoro-3-chlorobenzotrifluoride With lithium dipropan-2-ylazanide In tetrahydrofuran at -75 - -70℃; for 1h; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran for 1h; 1.4; 2.4 (4) Synthesis of 2-chloro-3-fluoro-4-(trifluoromethyl)benzaldehyde: Dissolve 2g of compound F in 10mL of tetrahydrofuran, put it into the reactor, set the temperature to -70, and add dropwise 30mL of a tetrachlorofuran solution of 2.0g lithium diisopropylamide, keep the temperature -75, stir for 1h, then add 3.1g dimethylformamide dropwise, keep the temperature and continue stirring for 1h, add 30mL dilute hydrochloric acid, 50mL ethyl acetate The ester was separated into layers, and the organic phase was concentrated to obtain 2.2 g of 2-chloro-3-fluoro-4-trifluoromethylbenzaldehyde with a yield of 96.4% and a purity of 98.1%.
96.4% Stage #1: 2-fluoro-3-chlorobenzotrifluoride With lithium dipropan-2-ylazanide In tetrahydrofuran at -80℃; for 1h; Stage #2: N,N-dimethyl-formamide at -80℃; for 1h; 1.4; 2.4 (4) Dissolve 2 g of compound D in 20 mL of tetrahydrofuran, put it into a reactor, set the temperature to -80 °C, and add 30 mL of a tetrachlorofuran solution containing 1.8 g of lithium diisopropylamide dropwise, keeping the temperature at -80 °C , stirred for 1 h, then added 3 g of dimethylformamide dropwise, kept the temperature and continued to stir for 1 h, added dilute hydrochloric acid, ethyl acetate, separated layers, and concentrated the organic phase to obtain compound E, that is, 2.2 g of 2-chloro-3-fluoro- 4-Trifluoromethylbenzaldehyde in 96.4% yield and 98.6% purity.
91.1% Stage #1: 2-fluoro-3-chlorobenzotrifluoride With lithium dipropan-2-ylazanide In tetrahydrofuran; cyclohexane at -80℃; for 4h; Inert atmosphere; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran; cyclohexane for 2h; Inert atmosphere; 1.b; 2.b; 3.b b) Preparation of 2-chloro-3-fluoro-4-trifluoromethylbenzaldehyde Under the protection of nitrogen, add 500mL dry tetrahydrofuran to a 2L three-necked flask, add 263mL 2.0mol/L lithium diisopropylamine-cyclohexane solution, then cool to -80 °C, slowly add 100g 2-fluoro-3-chlorobenzotrifluoride. After dripping, keep stirring at -80°C for 4 hours, and then slowly add 73.6g DMF dropwise. After the addition, stirring was continued for 2 hours. Sampling GC analysis. Slowly add 3N hydrochloric acid dropwise to the reaction solution, adjust the pH to 3-4, and stir for 30 min. The reaction liquid was separated, the aqueous phase was extracted with 300 mL of ethyl acetate, the organic phases were combined, washed with water and saturated aqueous sodium chloride, dried over anhydrous sodium sulfate, and concentrated. Obtain 104 g of yellow oily liquid, which is 2-chloro-3-fluoro-4-trifluoromethylbenzaldehyde. The GC content is 96.8%, and the yield is 91.1%.
  • 4
  • [ 392-85-8 ]
  • [ 1099597-93-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: lithium diisopropyl amide / tetrahydrofuran / 0.67 h / -80 °C / Inert atmosphere 1.2: 2 h / Inert atmosphere 2.1: thionyl chloride / 3 h / 90 °C 3.1: ammonium hydroxide / tetrahydrofuran / 2 h / 2 °C 4.1: sodium hydroxide / ethanol / 0.5 h / 0 °C 4.2: 6 h / 0 - 80 °C 5.1: hydrogenchloride; sodium nitrite / water / 1 h / 0 °C 5.2: 2 h / 95 - 98 °C
  • 5
  • [ 115029-22-6 ]
  • 1-chloro-2-fluoro-3-(trifluoromethyl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: thionyl chloride / 3 h / 90 °C 2.1: ammonium hydroxide / tetrahydrofuran / 2 h / 2 °C 3.1: sodium hydroxide / ethanol / 0.5 h / 0 °C 3.2: 6 h / 0 - 80 °C 4.1: hydrogenchloride; sodium nitrite / water / 1 h / 0 °C 4.2: 2 h / 95 - 98 °C
  • 6
  • [ 208173-19-7 ]
  • 1-chloro-2-fluoro-3-(trifluoromethyl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: ammonium hydroxide / tetrahydrofuran / 2 h / 2 °C 2.1: sodium hydroxide / ethanol / 0.5 h / 0 °C 2.2: 6 h / 0 - 80 °C 3.1: hydrogenchloride; sodium nitrite / water / 1 h / 0 °C 3.2: 2 h / 95 - 98 °C
  • 7
  • [ 207853-60-9 ]
  • 1-chloro-2-fluoro-3-(trifluoromethyl)benzene [ No CAS ]
  • 8
  • [ 123973-25-1 ]
  • [ 1099597-93-9 ]
YieldReaction ConditionsOperation in experiment
91.2% Stage #1: 2-fluoro-3-(trifluoromethyl)aniline With hydrogenchloride; sodium nitrite In water at 0℃; for 1h; Stage #2: With hydrogenchloride; copper(l) chloride In water at 95 - 98℃; for 2h; 1.3; 2.3 (3) Synthesis of compound F: Take 1.8g of compound E and dissolve it in 10mL of 10% by mass hydrochloric acid solution, add it to the reactor, control the temperature at 0, drop 12g of 10% by mass sodium nitrite solution, and stir. After 1h, the reaction solution was obtained. The reaction solution was added dropwise to a reaction flask containing 11g cuprous chloride hydrochloric acid solution at a temperature of 98°C. After the dropping, the temperature was maintained at 95°C, heated for 2h, cooled to room temperature, and extracted with ethyl acetate. After washing and concentrating, 1.82 g of compound F is obtained, which is 2-fluoro-3-trifluoromethylchlorobenzene, with a yield of 91.2% and a purity of 98.1%.
  • 9
  • [ 54773-19-2 ]
  • [ 1099597-93-9 ]
YieldReaction ConditionsOperation in experiment
70.4% With potassium fluoride; 1,8-diazabicyclo[5.4.0]undec-7-ene Reflux; 1.a; 2.a; 3.a a) Preparation of 2-fluoro-3-chlorobenzotrifluoride 215 g of 2,3-dichlorobenzotrifluoride, 80 g of potassium fluoride, 7 g of DBU and 430 mL of 1,3-dimethylimidazolinone were added to a 1000 mL three-necked flask equipped with a rectifying column, and the mixture was stirred and heated to reflux for reaction. After 2 hours of reaction, 188g of colorless and transparent liquid was slowly distilled out, and the content of GC analysis was 93.2%. The collected crude product is purified by distillation to obtain 165 g of a colorless transparent liquid, which is 2-fluoro-3-chlorobenzotrifluoride. The GC content is 97.8%, and the yield is 70.4%.
With potassium fluoride; triphenylphosphine hydrobromide for 1h; Reflux; 1.a; 2.a a) Preparation of Intermediate 1 215g 2,3-dichlorobenzotrifluoride, 73g potassium fluoride, 7g triphenylphosphonium bromideAdd 430mL 1,3-dimethylimidazolidinone to a 1000mL three-necked flask equipped with a rectifying column, and stir to increase the temperature and reflux for reaction. After 1 hour of reaction, 185 g of Intermediate 1 was slowly distilled out, which was a colorless and transparent liquid, with a content of 93.9% by GC analysis.The yield of crude product was 93.2%.The crude product was directly used in the next reaction without purification.
185 g With 1,3-dimethyl-2-imidazolidinone; potassium fluoride; triphenylphosphonium bromide for 1h; Reflux; 1.1; 2.1; 3.1; 4.1 1) Preparation of 2-fluoro-3-chlorobenzotrifluoride Add 215g of 2,3-dichlorobenzotrifluoride, 73g of potassium fluoride, 7g of triphenylphosphonium bromide and 430mL of 1,3-dimethylimidazolidinone into a 1000mL three-necked flask equipped with a rectifying column, and stir to heat up Reflux reaction. After 1 hour of reaction, 185g of colorless and transparent liquid was slowly distilled out. The content of GC analysis was 93.9%, which was 2-fluoro-3-chlorobenzotrifluoride. The yield of crude product was 93.2%. The crude product was directly used in the next reaction without purification.
  • 10
  • [ 1099597-93-9 ]
  • [ 2750312-02-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 4 h / 100 °C 3: potassium carbonate / water / 16 h / 90 °C 4: triethylamine / dichloromethane / 16 h / 20 °C 5: 6 h / 70 °C
Multi-step reaction with 5 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 4 h / 100 °C 3: potassium carbonate / water / 16 h / 90 °C 4: triethylamine / dichloromethane / 8 h / 20 °C 5: 6 h / 70 °C
  • 11
  • [ 1099597-93-9 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 4 h / 100 °C 3: potassium carbonate / water / 16 h / 90 °C 4: triethylamine / dichloromethane / 16 h / 20 °C 5: 6 h / 70 °C 6: sodium hydroxide / ethanol / 6 h / 60 °C
Multi-step reaction with 6 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 4 h / 100 °C 3: potassium carbonate / water / 16 h / 90 °C 4: triethylamine / dichloromethane / 8 h / 20 °C 5: 6 h / 70 °C 6: sodium hydroxide / ethanol / 6 h / 60 °C
  • 12
  • [ 1099597-93-9 ]
  • [ 2750312-05-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 4 h / 100 °C 3: potassium carbonate / water / 16 h / 90 °C 4: triethylamine / dichloromethane / 16 h / 20 °C 5: 6 h / 70 °C 6: sodium hydroxide / ethanol / 6 h / 60 °C 7: hydrogenchloride / water / 6 h / 70 °C / pH 2
Multi-step reaction with 7 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 4 h / 100 °C 3: potassium carbonate / water / 16 h / 90 °C 4: triethylamine / dichloromethane / 8 h / 20 °C 5: 6 h / 70 °C 6: sodium hydroxide / ethanol / 6 h / 60 °C 7: hydrogenchloride / water / 6 h / 70 °C / pH 2
  • 13
  • [ 1099597-93-9 ]
  • [ 658066-35-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 4 h / 100 °C 3: potassium carbonate / water / 16 h / 90 °C 4: triethylamine / dichloromethane / 16 h / 20 °C 5: 6 h / 70 °C 6: sodium hydroxide / ethanol / 6 h / 60 °C 7: hydrogenchloride / water / 6 h / 70 °C / pH 2 8: triethylamine; 5%-palladium/activated carbon; hydrogen / methanol / 20 °C / 3040.2 Torr
Multi-step reaction with 8 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 4 h / 100 °C 3: potassium carbonate / water / 16 h / 90 °C 4: triethylamine / dichloromethane / 8 h / 20 °C 5: 6 h / 70 °C 6: sodium hydroxide / ethanol / 6 h / 60 °C 7: hydrogenchloride / water / 6 h / 70 °C / pH 2 8: triethylamine; 5%-palladium/activated carbon; hydrogen / methanol / 20 °C / 3040.2 Torr
  • 14
  • [ 1099597-93-9 ]
  • [ 916420-45-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 4 h / 100 °C
Multi-step reaction with 2 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 2 h / 100 °C
  • 15
  • [ 1099597-93-9 ]
  • [ 2750312-00-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 4 h / 100 °C 3: potassium carbonate / water / 16 h / 90 °C
  • 16
  • [ 1099597-93-9 ]
  • [ 2750312-01-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 4 h / 100 °C 3: potassium carbonate / water / 16 h / 90 °C 4: triethylamine / dichloromethane / 16 h / 20 °C
Multi-step reaction with 4 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 4 h / 100 °C 3: potassium carbonate / water / 16 h / 90 °C 4: triethylamine / dichloromethane / 8 h / 20 °C
  • 17
  • [ 1099597-93-9 ]
  • [ 447-60-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: triethylamine; 5%-palladium/activated carbon; hydrogen / tetrahydrofuran / 16 h / 25 °C / 1140.08 Torr
  • 18
  • [ 1099597-93-9 ]
  • [ 360-64-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: triethylamine; 5%-palladium/activated carbon; hydrogen / tetrahydrofuran / 16 h / 25 °C / 1140.08 Torr 3: sodium hydroxide; water / 2 h / 100 °C
Multi-step reaction with 3 steps 1: N,N-dimethyl acetamide / 4 h / 90 - 100 °C 2: sodium hydroxide; water / 2 h / 100 °C 3: triethylamine; 5%-palladium/activated carbon; hydrogen / tetrahydrofuran / 16 h / 25 °C / 1140.08 Torr
  • 19
  • [ 124-38-9 ]
  • [ 1099597-93-9 ]
  • [ 1805457-37-7 ]
YieldReaction ConditionsOperation in experiment
80% With potassium fluoride; benzo-15-crown-5; potassium-t-butoxide In 1-methyl-pyrrolidin-2-one at 150℃; for 5h; 1 Small test preparation of the target product: In the 500mL reactor, drop into 2-fluoro-3-chloro-trifluorotoluene 19.8g (0.10mol), potassium fluoride 6g (0.11mol), NMP100g, 15-crown ether-5 catalyst 2g, potassium tert-butoxide 15g with heating and stirring , set the carbon dioxide bubbling pressure to 0.1MP, raise the temperature to 150°C for reaction for 5h, cool down, recover NMP under reduced pressure, the recovery rate is 95%, add 50mL of water, adjust pH=2, stir and crystallize, and filter with suction to obtain >98% of the target 2-Chloro-3-fluoro-4-trifluoromethylbenzoic acid 19.4 g, yield 80%
  • 20
  • [ 400-74-8 ]
  • [ 1099597-93-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: ferric(III) chloride; N-chloro-succinimide / acetonitrile / 5 h / 85 °C 2.1: 5%-palladium/activated carbon; hydrogen / 2 h / 20 °C / 15001.5 Torr 3.1: hydrogenchloride; NaNO2 / lithium hydroxide monohydrate / 2 h / 2 °C 3.2: 26 h / 25 °C
  • 21
  • [ 914225-55-1 ]
  • [ 1099597-93-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 5%-palladium/activated carbon; hydrogen / 2 h / 20 °C / 15001.5 Torr 2.1: hydrogenchloride; NaNO2 / lithium hydroxide monohydrate / 2 h / 2 °C 2.2: 26 h / 25 °C
  • 22
  • [ 914225-61-9 ]
  • [ 1099597-93-9 ]
YieldReaction ConditionsOperation in experiment
96.8% Stage #1: 3-chloro-4-fluoro-5-(trifluoromethyl)aniline With hydrogenchloride; NaNO2 In lithium hydroxide monohydrate at 2℃; for 2h; Stage #2: With hypophosphorous acid at 25℃; for 26h; 1.3; 2.3 (3) At 2°C, add 2g of compound C to 10g of 10% hydrochloric acid, dropwise add 10g of sodium nitrite solution, stir for 2h, add 20g of 50% hypophosphorous acid solution, and react at 25°C for 26h, It was extracted with dichloromethane, washed with water, and concentrated to dryness under reduced pressure to obtain 1.8 g of compound D with a yield of 96.8% and a purity of 98.3%;
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