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[ CAS No. 13311-84-7 ] {[proInfo.proName]}

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Chemical Structure| 13311-84-7
Chemical Structure| 13311-84-7
Structure of 13311-84-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13311-84-7 ]

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Product Details of [ 13311-84-7 ]

CAS No. :13311-84-7 MDL No. :MFCD00072009
Formula : C11H11F3N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MKXKFYHWDHIYRV-UHFFFAOYSA-N
M.W : 276.21 Pubchem ID :3397
Synonyms :
SCH 13521; Flutamin
Chemical Name :N-(4-Nitro-3-(trifluoromethyl)phenyl)isobutyramide

Calculated chemistry of [ 13311-84-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.19
TPSA : 74.92 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 4.17
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0749 mg/ml ; 0.000271 mol/l
Class : Soluble
Log S (Ali) : -4.6
Solubility : 0.00693 mg/ml ; 0.0000251 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0902 mg/ml ; 0.000327 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.05

Safety of [ 13311-84-7 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P260-P263-P264-P270-P271-P273-P304+P340+P312-P308+P313-P391-P501 UN#:3077
Hazard Statements:H332-H362-H372-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 13311-84-7 ]

* 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 [ 13311-84-7 ]

[ 13311-84-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1939-27-1 ]
  • [ 13311-84-7 ]
YieldReaction ConditionsOperation in experiment
83.3% With sulfuric acid; nitric acid; at -5℃; for 3h; Step 3, put a 100ml three-necked bottle with mechanical stirring and thermometer into the ice machine, add 23ml of concentrated sulfuric acid, stir,Addition of 10.75g of iso - butyramide benzotrifluoride until the solid dissolves, keeping the temperature at -5 C, adding 2.3ml of 95% fuming HN03, stirring 3h; Step 4, the above reaction was poured into a certain amount of ice water mixture, was sticky solid, add 80g toluene, stirring,Separation, the upper organic phase was washed three times with 3% sodium bicarbonate solution, followed by three washes, and the solvent was removed by rotary evaporation to give a yellow solid; Step 5, the above yellow solid was added to the flask, 20 ml of ethanol was added, and the mixture was heated to reflux, solid 1% of activated carbon was added, stirred for 5 minutes, and hot filtered.The filtrate was cooled to room temperature, and petroleum ether was slowly added thereto until the solution became turbid. The solution was refrigerated at 0C for 3 hours, filtered, and dried at 60C to obtain flunitamide as a pale yellow solid.
69% With 3-(ethoxycarbonyl)-1-(5-methyl-5-(nitrosooxy)hexyl)pyridin-1-ium bis(trifluoromethanesulfonyl)imide; at 20℃; for 5h;Ionic liquid; General procedure: To a Schlenk tube were added arene (1 mmol) and TS-N-IL (1.3 mmol). Then the tube was stirred at room temperature under air for the indicated time until complete consumption of starting material as monitored by TLC analysis. After the reaction was finished, the reaction mixture was extracted with ethyl acetate (3 20 mL). The combined extracts were washed with aqueous NaHCO3, dried over anhydrous Na2SO4 and evaporated in a rotary evaporator under reduced pressure. The crude product was purified by filtration through a column chromatography on silica gel employing ethyl acetate-hexane mixture to afford the desired product. The purity of the compound was confirmed by NMR and mass analysis, vide infra.
With nitric acid; EXAMPLE 1 3'-Trifluoromethyl-4'-Nitro-Isobutyranilide Add portion-wise 57.5 g. of m-trifluoromethyl isobutyranilide to 260 ml. of 15-18% oleum while maintaining the internal temperature at about 5 C. To this mixture add drop-wise 20 g. of 90% nitric acid with stirring. Stir at about 5 C. for 2 hours and pour into about 11/2 liters of ice and water with stirring. Collect the 3'-trifluoromethyl-4'-nitro-isobutyranilide by filtration and wash with water until substantially free of excess acid.
41 g With sulfuric acid; nitric acid; at 0 - 5℃; for 3h; Flutamide was synthesised and purified by modification of a literature procedure.4 3-Trifluoromethylisobutyranilide (58 g, 0.25 mol) was dissolved in concentrated sulfuric acid (200 mL, 2.2 mol) at 0-5 C with efficient agitation (CAUTION: strong acid). A pre-cooled mixture of 98% sulfuric acid (20 mL, 0.22 mol) and 65% nitric acid (20 mL, 0.29 mol) (CAUTION: strong acids) was added dropwise to the above solution while the temperature was controlled at 0-5 C. Stirring was continued for 3 h, and the mixture was poured onto crushed ice (500 g) mixed efficiently with a mechanical stirrer in a 2 L beaker. The crude product was filtered under suction. The precipitate obtained was dissolved in 96% ethanol (350 mL) under reflux and decolourised with charcoal (10 g) by 15 minutes heating and filtered. The filtrate was cooled and precipitated with drop-wise addition of distilled water (1.5 L). After 60 min in an ice-cooled bath the yellow precipitate was filtered off and dried in a good ventilating hood. The impure product (50 g, 0.18 mol) was twice re-crystallised from toluene (150 mL) for further purification. The pale yellow needles haped crystals (41 g, 0.15 mol) of flutamide were obtained after gentle drying under reduced pressure (60% based on the starting material, 3-trifluoroisobutyranilde). The overall yield of three steps was 45% based on benzotrifluoride. M.p. 111.5-112 C (lit.4,1 111.5-112 C and110-111 C). IR(KBr) nu = 3360 (N-H, stretching), 3100-3000 (C-Haromatic), 1717 (C=O), 1543 (N-H, bending), 1517 and 1347 (N-O),1243 (C-F). 1H NMR (80 MHz, DMSO-d6) delta = 1.02 (d, 6H, (CH3)2), 2.57(m, 1H, CH(CH3)2), 7.75 (d, 2H, ArH), 8.20 (s, 1H, ArH), 10.27 (bs, 1H,N-H).

  • 2
  • [ 13311-84-7 ]
  • [ 67-63-0 ]
  • [ 76-09-5 ]
  • [ 1939-27-1 ]
YieldReaction ConditionsOperation in experiment
Irradiation; High pressure; General procedure: Flutamide and product 4 were irradiated with UV produced using a super-high pressure mercury lamp (500W, Ushio Inc.) and filtered through UV-29 (Toshiba) and cylindrical cell filter filled with distilled water to remove infrared light. Irradiation experiments using deuterated solvents were conducted using the same apparatus.
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