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[ CAS No. 193533-92-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 193533-92-5
Chemical Structure| 193533-92-5
Chemical Structure| 193533-92-5
Structure of 193533-92-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 193533-92-5 ]

CAS No. :193533-92-5 MDL No. :MFCD00075194
Formula : C7H5F3 Boiling Point : -
Linear Structure Formula :- InChI Key :LRQPEHJWTXCLQY-UHFFFAOYSA-N
M.W :146.11 Pubchem ID :2777991
Synonyms :

Calculated chemistry of [ 193533-92-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.28
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 3.91
Log Po/w (SILICOS-IT) : 3.55
Consensus Log Po/w : 3.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.22 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 0.843 mg/ml ; 0.00577 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0367 mg/ml ; 0.000251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 193533-92-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 193533-92-5 ]

* 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 [ 193533-92-5 ]

[ 193533-92-5 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 75-36-5 ]
  • [ 193533-92-5 ]
  • [ 193533-94-7 ]
YieldReaction ConditionsOperation in experiment
55% With aluminium trichloride
  • 2
  • [ 77-78-1 ]
  • [ 176317-02-5 ]
  • [ 193533-92-5 ]
  • 3
  • [ 3862-73-5 ]
  • [ 193533-92-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) NaNO2, HBr, 2.) CuBr 2: 1.) Mg
  • 4
  • [ 193533-92-5 ]
  • [ 65829-28-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 55 percent / AlCl3 2: 45 percent / Br2, NaOH / dioxane; H2O
  • 5
  • [ 193533-92-5 ]
  • [ 194782-89-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 55 percent / AlCl3 2: 45 percent / Br2, NaOH / dioxane; H2O 3: HNO3, H2SO4
  • 6
  • [ 193533-92-5 ]
  • 2,3,4-Trifluoro-5-methyl-6-nitro-benzoyl chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 55 percent / AlCl3 2: 45 percent / Br2, NaOH / dioxane; H2O 3: HNO3, H2SO4 4: SOCl2
  • 7
  • [ 193533-92-5 ]
  • [ 194782-90-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 55 percent / AlCl3 2: 45 percent / Br2, NaOH / dioxane; H2O 3: HNO3, H2SO4 4: SOCl2 5: n-BuLi
  • 8
  • [ 193533-92-5 ]
  • (Z)-3-Ethoxy-2-(2,3,4-trifluoro-5-methyl-6-nitro-benzoyl)-acrylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 55 percent / AlCl3 2: 45 percent / Br2, NaOH / dioxane; H2O 3: HNO3, H2SO4 4: SOCl2 5: n-BuLi 6: Ac2O / Heating
  • 9
  • [ 193533-92-5 ]
  • [ 194782-91-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: 55 percent / AlCl3 2: 45 percent / Br2, NaOH / dioxane; H2O 3: HNO3, H2SO4 4: SOCl2 5: n-BuLi 6: Ac2O / Heating
  • 10
  • [ 193533-92-5 ]
  • 1-Cyclopropyl-7,8-difluoro-6-methyl-5-nitro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: 55 percent / AlCl3 2: 45 percent / Br2, NaOH / dioxane; H2O 3: HNO3, H2SO4 4: SOCl2 5: n-BuLi 6: Ac2O / Heating 8: 91 percent / NaH / tetrahydrofuran
  • 11
  • (0.07 mol)bromo-p-phenylenediamine hydrochloride [ No CAS ]
  • (0.15 mol)di-tert.-butyl-dicarbonate [ No CAS ]
  • [ 24424-99-5 ]
  • [ 193533-92-5 ]
  • [ 244104-65-2 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In hexane 1.A Synthesis of 2-(aminomethyl)-1,4-diaminobenzene Compounds A. Synthesis of 2.5-bis.-tert.-butyloxycarbonylaminobromobenzene 15.65 g (0.07 mol)bromo-p-phenylenediamine hydrochloride and 32.7 g (0.15 mol)di-tert.-butyl-dicarbonate are dissolved in a mixture of 250 ml 2N sodium hydroxide and 250 ml trifluorotoluene and heated at 45° C. This reaction mixture is stirred for 3 days. Then 30 g (0.14 mol) di-tert.-butyl dicarbonate are gradually added. Subsequently the organic layer is separated and the aqueous phase is extracted twice with 100 ml dichloromethane. The combined extracts are evaporated to dryness and the residue is taken up in 200 ml of hexane. The precipitate is filtered and washed with 50 ml hexane. 18.6 g (82% of theoretical) of 2,5-bis-tert.-butyloxycarbonylaminobromobenzene is obtained with a melting point of 130° C.
With sodium hydroxide In hexane 1.A A. A. Synthesis of 2,5-bis.-tert.-butyloxycarbonylaminobromobenzene 15.65 g (0.07 mol)bromo-p-phenylenediamine hydrochloride and 32.7 g (0.15 mol)di-tert.-butyl-dicarbonate are dissolved in a mixture of 250 ml 2N sodium hydroxide and 250 ml trifluorotoluene and heated at 45° C. This reaction mixture is stirred for 3 days. Then 30 g (0.14 mol) di-tert.-butyl dicarbonate are gradually added. Subsequently the organic layer is separated and the aqueous phase is extracted twice with 100 ml dichloromethane. The combined extracts are evaporated to dryness and the residue is taken up in 200 ml of hexane. The precipitate is filtered and washed with 50 ml hexane. 18.6 g (82% of theoretical) of 2,5-bis-tert.-butyloxycarbonylaminobromobenzene is obtained with a melting point of 130° C.
With sodium hydroxide In hexane 1.A Synthesis of 2-(aminomethyl)-1,4-diaminobenzene Compounds (General Synthetic Recipe) A. Synthesis of 2.5-bis.-tert.-butyloxycarbonylaminobromobenzene 15.65 g (0.07 mol)bromo-p-phenylenediamine hydrochloride and 32.7 g (0.15 mol)di-tert.-butyl-dicarbonate are dissolved in a mixture of 250 ml 2N sodium hydroxide and 250 ml trifluorotoluene and heated at 45° C. This reaction mixture is stirred for 3 days. Then 30 g (0.14 mol) di-tert.-butyl dicarbonate are gradually added. Subsequently the organic layer is separated and the aqueous phase is extracted twice with 100 ml dichloromethane. The combined extracts are evaporated to dryness and the residue is taken up in 200 ml of hexane. The precipitate is filtered and washed with 50 ml hexane. 18.6 g (82% of theoretical) of 2,5-bis-tert.-butyloxycarbonylaminobromobenzene is obtained with a melting point of 130° C.
  • 12
  • bromo-p-phenylenediamine hydrochloride [ No CAS ]
  • [ 24424-99-5 ]
  • [ 193533-92-5 ]
  • [ 244104-65-2 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In hexane 1.A A. A. Synthesis of 2,5-bis-tert.-butyloxycarbonylaminobromobenzene 15.65 g (0.07 mol) bromo-p-phenylenediamine hydrochloride and 32.7 g (0.15 mol) di-tert-butyl dicarbonate are dissolved in a mixture of 250 ml 2N sodium hydroxide solution and 250 ml trifluorotoluene and the mixture is heated at 45° C. The reaction mixture is stirred for 3 days. Additional 30 g (0.14 mol) di-tert.-butyl dicarbonate are added gradually. Subsequently the organic layer is separated and the aqueous phase is extracted twice with 100 ml of dichloromethane. The combined extracts are evaporated to form a residue and the residue is taken up in 200 ml of hexane The precipitate is separated by filtration and washed with 50 ml hexane. 18.6 g (82% of theoretical) of 2,5-bis-tert.-butyloxycarbonylaminobromobenzene were obtained with a melting point of 130° C.
  • 13
  • (0.07 mol)bromo-p-phenylenediamine hydrochloride [ No CAS ]
  • (0.15 mol)di-tert.-butyl-dicarbonate [ No CAS ]
  • [ 24424-99-5 ]
  • [ 193533-92-5 ]
  • [ 131818-17-2 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In hexane; A. Synthesis of 2,5-tert-butyloxycarbonylaminobromobenzene 15.65 g (0.07 mol)bromo-p-phenylenediamine hydrochloride and 32.7 g (0.15 mol)di-tert.-butyl-dicarbonate are dissolved in a mixture of 250 ml 2N sodium hydroxide and 250 ml trifluorotoluene and heated at 45 C. This reaction mixture is stirred for 3 days. Then 30 g (0.14 mol) di-tert.butyl dicarbonate is added stepwise. Subsequently the organic layer is separated and the aqueous phase is extracted twice with 100 ml dichloromethane. The combined extracts are evaporated to dryness and the residue is taken up in 200 ml of hexane. The precipitate is filtered and washed with 50 ml hexane. 18.6 g (82% of theoretical) of 2,5-tert.-butyloxycarbonylamino-bromobenzene is obtained with a melting point of 130 C.
With sodium hydroxide; In hexane; A. Synthesis of 2,5-tert-butyloxycarbonylaminobromobenzene 15.65 g (0.07 mol)bromo-p-phenylenediamine hydrochloride and 32.7 g (0.15 mol)di-tert.-butyl-dicarbonate are dissolved in a mixture of 250 ml 2N sodium hydroxide and 250 ml trifluorotoluene and heated at 45 C. This reaction mixture is stirred from 3 days. Then 30 g (0.14 mol) di-tert.butyl dicarbonate is added stepwise. Subseqeuntly the organic layer is separated and the aqueous phase is extracted twice with 100 ml dichloromethane. The combined extracts are evaporated to dryness and the residue is taken up in 200 ml of hexane. The precipitate is filtered and washed with 50 ml hexane. 18.6 g (82% of theoretical) of 2,5-tert.-butyloxycarbonylaminobromobenzene is obtained with a melting point of 130 C.
With sodium hydroxide; In hexane; A. Synthesis of 2,5-tert-butyloxycarbonylaminobromobenzene 15.65 g (0.07 mol)bromo-p-phenylenediamine hydrochloride and 32.7 g (0.15 mol)di-tert.-butyl-dicarbonate are dissolved in a mixture of 250 ml 2N sodium hydroxide and 250 ml trifluorotoluene and heated at 45 C. This reaction mixture is stirred for 3 days. Then 30 g (0.14 mol) di-tert.butyl dicarbonate is added stepwise. Subseqeuntly the organic layer is separated and the aqueous phase is extracted twice with 100 ml dichloromethane. The combined extracts are evaporated to dryness and the residue is taken up in 200 ml of hexane. The precipitate is filtered and washed with 50 ml hexane. 18.6 g (82% of theoretical) of 2,5-tert.-butyloxycarbonylaminobromobenzene is obtained with a melting point of 130 C.
  • 14
  • ditert.butyl dicarbonate [ No CAS ]
  • bromo-p-phenylenediamine hydrochloride [ No CAS ]
  • [ 193533-92-5 ]
  • [ 24109-06-6 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In hexane 1.A A. A. Synthesis of 2,5-tert.Butylcarbonylaminobromobenzene 15.65 g (0.07 mole) of bromo-p-phenylenediamine hydrochloride and 32.7 g (0.15 mole) of ditert.butyl dicarbonate were dissolved in a mixture of 250 mL of 2 N sodium hydroxide and 250 mL of trifluorotoluene, and the resulting mixture was heated to 45° C. The reaction mixture was allowed to agitate for 3 days. An additional 30 g (0.14 mole) of ditert.butyl dicarbonate was added stepwise. The organic layer was then separated, and the aqueous phase was extracted twice with 100-mL portions of dichloromethane. The combined extracts were evaporated, and the residue was taken up in 200 mL of hexane. The precipitate was filtered off and washed with 50 mL of hexane. This gave 18.6 g (82% of the theoretical) of 2,5-tert.butylcarbonylaminobromobenzene with a melting point at 130° C.
  • 15
  • bromo-p-phenylenediamine hydrochloride [ No CAS ]
  • [ 24424-99-5 ]
  • [ 193533-92-5 ]
  • 2,5-Bis-tert.butyloxycarbonylaminobromobenzene [ No CAS ]
  • [ 131818-17-2 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In hexane; A. Synthesis of 2,5-Bis-tert.butyloxycarbonylaminobromobenzene 15.65 g (0.07 mole) of bromo-p-phenylenediamine hydrochloride and 32.7 g (0.15 mole) of di-tert.butyl dicarbonate were dissolved in a mixture of 250 mL of 2 N sodium hydroxide and 250 mL of trifluorotoluene, and the solution was heated to 45 C. The reaction mixture was then allowed to agitate for 3 days. An additional total of 30 g (0.14 mole) of di-tert.butyl dicarbonate was added stepwise. The organic layer was separated, and the aqueous phase was extracted twice more with 100-mL portions of dichloromethane. The combined extracts were evaporated, and the residue was taken up in 200 mL of hexane. The precipitate formed was filtered off and washed with 50 mL of hexane. This gave 18.6 g (82% of the theoretical) of 2,5-tert.butyloxycarbonylaminobromobenzene with a melting point of 130 C.
YieldReaction ConditionsOperation in experiment
a Step (a) Step (a) Preparation of terathane-co-(polylactide) Terathane is dried under vacuum with stirring at 50° C. for 8-10 hrs. The molten terathane is weighed in a dried reaction flask with a stir bar. Lactide, either a mixture of D,L-lactide, or the individual isomers (0.04 moles or 4 equivalents) is added to terathane. The reaction flask is then covered and flushed with N2. The reaction mixture is then heated to 140° C. with stirring for 1 hour or until all of the lactide has melted. Then temperature is lowered to 110° C. and tin octanoate catalyst (0.02 g) is added using a syringe. The reaction is continued at 110° C. for 48 hrs. At this point it is convenient to analyze the reaction mixture for the presence of unreacted lactide. A sample is taken extracted with a 1:9 dioxane/acetonitrile mixture followed by quantification of the extract by HPLC. The unreacted lactide content can also be quantified by 1H NMR. If the unreacted lactide content is more than about 2% by weight of the reaction mixture, the reaction can be worked up and purified by sublimation or distillation under vacuum for removal of any untreated lactide. The number average molecular weight of the product is determined by 19F NMR of the trifluoroacetic ester of the product. This can be accomplished by treating a sample or the dried product (approximately 50 mg) with an excess of trifluoroacetic anhydride (200 μL) in 1 mL of dry dichloromethane. The solvent and excess TFAA are removed first by letting the reaction vials sit inside a well vented hood for 2-8 hours, then drying the sample under high vacuum. Once free of solvent and excess trifluoroacetic acid, the sample is taken up in CDCl3 and the 19F NMR spectrum is obtained using trifluorotoluene (10 μL) as an internal standard.
a Step (a) Step (a) Preparation of terathane-co-(caprolactone) Terathane is dried under vacuum with stirring at 50° C. for 8-10 hrs. The molten terathane is weighed in a dried reaction flask with a stir bar. Caprolactone (0.04 moles or 4 equivalents) is added to terathane. The reaction flask is then covered and flushed with N2. The reaction mixture is then heated to 140° C. with stirring for 1 hour or until all of the lactide has melted. Then temperature is lowered to 110° C. and tin octanoate catalyst (0.02 g) is added using a syringe. The reaction is continued at 110° C. for 48 hrs. At this point it is convenient to analyze the reaction mixture for the presence of unreacted lactide. A sample is taken extracted with a 1:9 dioxane/acetonitrile mixture followed by quantification of the extract by HPLC. The unreacted lactide content can also be quantified by 1H NMR. If the unreacted lactide content is more than about 2% by weight of the reaction mixture, the reaction can be worked up and purified by sublimation or distillation under vacuum for removal of any untreated lactide. The number average molecular weight of the product is determined by 19F NMR of the trifluoroacetic ester of the product. This can be accomplished by treating a sample or the dried product (approximately 50 mg) with an excess of trifluoroacetic anhydride (200 μL) in 1 mL of dry dichloromethane. The solvent and excess TFAA are removed first by letting the reaction vials sit inside a well vented hood for 2-8 hours, then drying the sample under high vacuum. Once free of solvent and excess trifluoroacetic acid, the sample is taken up in CDCl3 and the 19F NMR spectrum is obtained using trifluorotoluene (10 μL) as an internal standard.
  • 17
  • [ 193533-92-5 ]
  • 2,4-difluorobenzyl radical [ No CAS ]
  • [ 959865-75-9 ]
  • [ 939439-07-3 ]
YieldReaction ConditionsOperation in experiment
Inert atmosphere; Gas phase; Electric DC discharge;
  • 18
  • [ 100-47-0 ]
  • [ 193533-92-5 ]
  • 6,7-difluoro-2-phenyl-1H-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With cesium fluoride; lithium hexamethyldisilazane In Dimethyl ether at 110℃; for 12h; Green chemistry; 19 Example 1 General procedure: Lithium bis(trimethylsilyl)amide (66.8 mg, 0.4 mmol) and cesium fluoride (30.4 mg, 0.2 mmol) were placed in a microwave tube in a glove box. Add 0.4 mL of cyclopentyl methyl ether, Then 2-fluorotoluene (66 μL, 0.60 mmol) and benzonitrile (20 μL, 0.20 mmol) were added separately using a micro syringe. which was taken out from the glove box and refluxed at 110 ° C for 12 hours. After cooling to room temperature, the reaction was capped and three drops of water were added to quench the reaction. The solvent was removed under reduced pressure and the crude product was purified by column chromatography ( petroleum ether: ethyl acetate = 20:1) to give 2-phenylindole (34.7 mg) , 90% yield).
78% With cesium fluoride; lithium hexamethyldisilazane In 1,2-dimethoxyethane at 110℃; for 12h; Sealed tube; Inert atmosphere;
  • 19
  • [ 1489-53-8 ]
  • AlF20O4Te4(1-)*C2H6Cl(1+) [ No CAS ]
  • [ 193533-92-5 ]
YieldReaction ConditionsOperation in experiment
With sulfur dioxide for 0.5h; Schlenk technique;
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