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[ CAS No. 455-93-6 ] {[proInfo.proName]}

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Chemical Structure| 455-93-6
Chemical Structure| 455-93-6
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Product Details of [ 455-93-6 ]

CAS No. :455-93-6 MDL No. :MFCD00061095
Formula : C7H6FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :XGMVTXUXZUPGGY-UHFFFAOYSA-N
M.W : 171.13 Pubchem ID :223104
Synonyms :

Calculated chemistry of [ 455-93-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.71
TPSA : 55.05 ?2

Pharmacokinetics

GI absorption : High
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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.475 mg/ml ; 0.00278 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.155 mg/ml ; 0.000908 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.13 mg/ml ; 0.00661 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 455-93-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 455-93-6 ]

* 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 [ 455-93-6 ]

[ 455-93-6 ] Synthesis Path-Downstream   1~17

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YieldReaction ConditionsOperation in experiment
In ethanol; water; acetic anhydride; 2-Fluoro-4-nitroanisole (IX) To a cold (-2), stirred solution of 285 g. (2.26 mol) of 2-fluoroanisole in 1.1 L of acetic anhydride was added, dropwise, 114 mL of fuming nitric acid (sp. gr. 1.59) at such a rate that the reaction temperature remained between -2 and 0. The reaction mixture was stirred for 5 hours at this temperature then poured into 4.0 L of water. The suspension was stirred for 1.5 hours, stored for 15 hours, then extracted with methylene chloride (2*1.0 L). The combined extracts were washed with water (2*500 mL), dried over anhydrous magnesium sulfate, then concentrated in vacuo (475 g.). Crystallization from ethanol gave 147.4 g. (38%) of material suitable for further transformation. Additional material (34.5 g.) was obtained from three scouting runs. Analytically pure product (5.2 g.; 63.4% recovery) was obtained by recrystallizing 8.2 g of the material from 200 mL of ethanol; mp, 105-106 (Literature, R. C. Elderfield et al., J. Am. Chem. Soc., 68, 1584 (1946)). Anal. Calcd for C7 H6 FNO3 (percent): C, 49.13; H, 3.53; F, 11.10; N, 8.19. Found: C, 49.07; H, 3.52; F, 11.02; N, 8.19.
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YieldReaction ConditionsOperation in experiment
98% With palladium on activated charcoal; In ethyl acetate; at 20℃; for 1h; 3-Fluoro-4-methoxy-nitrobenzene (0.5 g, 2.9 mmol) was dissolved in ethyl acetate (10 mL) was added palladium on carbon (50 mg), stirred at room temperature for 1 hour. The reaction mixture was filtered, the filtrate was concentrated to give the title compound 3-fluoro-4-methoxyaniline (7B), an off-white solid (0.4 g, 98% yield).
91% With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; under 2068.65 Torr; for 4h; To a mixture of 10% Pd/C (1.5 grams) in ethanol (150 mL) taken in a Parr hydrogenation flask was added a solution of <strong>[455-93-6]2-fluoro-4-nitroanisole</strong> (7) (9.09 grams, 53 mmol) in ethanol (150 mL) slowly. The mixture was then stirred under hydrogen atmosphere (40 psi) for 4 hours at room temperature. After completion of the reaction the mixture was filtered through Celite and the residue was washed thoroughly using ethanol (20 mL). The filtrates and washings were collected, combined and evaporated to dryness. The solid obtained was stirred in hexane (50 mL) for 1 hour and filtered to give the desired product 3-fluoro-4-methoxyaniline (8) (6.75 grams).
78% With zinc; In water; at 20℃; for 0.0833333h;Inert atmosphere; General procedure: Under an argon atmosphere, a nitro group-containing compound (0.237 mmol) was weighed into a 5 mL microwave vial containing a magnetic stir bar and a Teflon-lined septum. Subsequently zinc dust (155 mg, 2.37 mmol), ammonium chloride (25 mg, 0.475 mmol) and the aqueous oligosaccharide solution (2 wt % HPMC, 40-60 cps, in degassed Millipore water) were added and the reaction mixture was vigorously stirred at the indicated temperature for the indicated time. The reaction mixture was diluted with ethyl acetate, the solids were filtered and the aqueous phase was extracted 3x with ethyl acetate. The combined organic extracts were dried with magnesium sulfate, filtered and concentrated in vacuo. The crude product was purified by flash chromatography on silica gel.; Following the general procedure using <strong>[455-93-6]2-fluoro-4-nitroanisole</strong> (171 mg, 1.00 mmol), zinc (327 mg, 5.00 mmol), ammonium chloride (64 mg, 1.20 mmol) and 2 ml of aqueous oligosaccharide solution (2 wt % HPMC, 40-60 cps, in degassed Millipore water), the reaction was allowed to stir for 5 min at room temperature. After column chromatography (0-100 % ethyl acetate - dichloromethane), the product was obtained (110 mg, 78 %).ESI-MS: m/z (%): 142.10 (100, [M+H]+).1H NMR (600MHz, d6-OMSO): delta [ppm] : 6.856.31 - 6.28 (m, 1H), 4.91 (sbr, 2H), 3.68 (s, 3H).
palladium-carbon; In 1,4-dioxane; [I] 2 g of 5% palladium carbon was added to a solution prepared by dissolving 10 g of <strong>[455-93-6]4-nitro-2-fluoroanisol</strong> in 150 ml of 1,4-dioxane, and the mixture was subjected to catalytic reduction under a hydrogen gas pressure of 4 kg/cm2 at room temperature for 30 minutes. After the completion of the reaction, palladium carbon was removed by filtration, and the solvent was distilled off under reduced pressure to obtain 8.6 g of 4-amino-2-fluoroanisol.

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YieldReaction ConditionsOperation in experiment
73% With xenon difluoride; boron trifluoride diethyl etherate; In acetonitrile; at -35 - 20℃; for 2.5h;Inert atmosphere; General procedure: A three-necked flask equipped with an argon inlet and thermometer was loaded with arene 1 or 3-8 (10 mmol) in dry MeCN (15 mL). Then, BTFE (2.0 g, 14 mmol) was added. The mixture was cooled in the argon stream down to -35 C and XeF2 (2.05 g, 12.5 mmol) was added in small portions. The mixture was warmed to -25 C, stirred for 30 min at this temperature, then heated to 20 C for 1 h, and stirred for additional 1 h (GLC control). A saturated solution of sodium bicarbonate was added to the reaction mass until termination of gas evolution. The resulted mixture was extracted with diethyl ether (3×20 mL). The extract was washed with water and dried with sodium sulfate. In the case of benzene (1), toluene (3), and chlorobenzene (4), the diethyl ether extracts were subjected to molecular distillation and fractionated, each fraction was analyzed by GLC and NMR spectroscopy. In the case of bromobenzene (5), nitrobenzene (6), p-nitrotoluene (7), and p-nitroanisole (8), the ethereal extracts were evaporated in vacuo at the temperature below 25 C, the residue was dissolved in chloroform and subjected to flash chromatography (the eluent was hexane-chloroform, 3 : 1). The eluent was concentrated under normal pressure and the residue was analyzed by NMR spectroscopy. In the case of iodobenzene (15), a precipitate formed upon neutralization with a solution of sodium bicarbonate was filtered, washed with water, sequentially with MeCN (5 mL) and Et2O (5 mL) preserving the filtrate, and dried in air to yield a solid residue (1.1 g), which according to the NMR spectral data was a mixture consisting of (based on the weight percentages) 76% of iodosobenzene (16) and 24% of (4-iodophenyl)phenyliodonium tetrafluoroborate (17). Evaporation of the organic filtrate followed by the treatment of the residue with CHCl3 affords 100 mg of compound 18 with m.p. 149 C (cf. Ref. 17: 147-149 C).
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