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[ CAS No. 446-35-5 ] {[proInfo.proName]}

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Chemical Structure| 446-35-5
Chemical Structure| 446-35-5
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Product Details of [ 446-35-5 ]

CAS No. :446-35-5 MDL No. :MFCD00007050
Formula : C6H3F2NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RJXOVESYJFXCGI-UHFFFAOYSA-N
M.W : 159.09 Pubchem ID :67967
Synonyms :

Calculated chemistry of [ 446-35-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.18
TPSA : 45.82 ?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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.734 mg/ml ; 0.00462 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.573 mg/ml ; 0.0036 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.753 mg/ml ; 0.00473 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 446-35-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P210-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:2810
Hazard Statements:H227-H301-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 446-35-5 ]

* 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 [ 446-35-5 ]

[ 446-35-5 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 21230-43-3 ]
  • [ 446-35-5 ]
  • [ 79291-42-2 ]
  • 2
  • [ 446-35-5 ]
  • [ 917-58-8 ]
  • [ 28987-48-6 ]
  • [ 28987-44-2 ]
  • 3
  • [ 446-35-5 ]
  • [ 141-52-6 ]
  • [ 28987-48-6 ]
  • [ 28987-44-2 ]
  • 4
  • [ 611-06-3 ]
  • [ 2106-50-5 ]
  • [ 446-35-5 ]
  • [ 700-37-8 ]
  • 5
  • [ 446-35-5 ]
  • [ 138564-58-6 ]
  • [ 660862-12-4 ]
YieldReaction ConditionsOperation in experiment
62% With lithium hydroxide; In water; dimethyl sulfoxide; at 20℃; for 18h; Add <strong>[138564-58-6]2-amino-5-methyl-thiophene-3-carbonitrile</strong> (10.0 g, 72.4 mmol) and 2,4- [DIFLUORO-1-NITRO-BENZENE] (8.00 mL, 73.0 mmol) to DMSO (130 mL) and stir under nitrogen at ambient temperature. Add lithium hydroxide monohydrate (6.10 g, 145 mmol) in one portion and stir at ambient temperature. After 18 hours, add deionized water (390 mL) dropwise at [10-20 C.] Adjust the pH to 7-8 with concentrated [HC1] (-6 mL) and stir for 4 hours. Filter the crude product and rinse with 3: 1/water : DMSO, then water. Dry at [50 C] to constant weight. Purify by flash chromatography, eluting with methylene chloride to give the title compound 10.3 g (62%) [:'H] NMR (400 MHz, [DMSO-D6)] [5] 9.83 (bs, 1H), 8. 28 (m, [1H),] 7.12 (s, 1H), 6.91 (m, [1H),] 6.73 (m, 1H), 2.53 (s, 3H). HRMS (ES) exact mass M+H calcd for [C12H8FN302S] 300.0219 ; found 300.0219.
  • 6
  • [ 75-89-8 ]
  • [ 446-35-5 ]
  • [ 28987-44-2 ]
  • [ 186386-91-4 ]
YieldReaction ConditionsOperation in experiment
With tert-butoxide; In tetrahydrofuran; at 0℃; for 0.5h; To a solution of trifluoroethanol in 4 mL dry THF, was added tert-butoxide (378 mg, 3.37 mmol) at 0 C. The resulting mixture was added dropwise to the solution of 2, 4-difluoro-1-nitro-benzene (536 mg, 3.37 mmol) in 5 mL dry THF at 0C. The mixture was stirred at 0C for 30 minutes, then diluted with ethyl acetate and washed with brine. The organic layers were combined and concentrated in vacuo to give 4-fluoro-l-nitro-2- (2, 2,2- trifluoro-ethoxy)-benzene.
  • 7
  • [ 446-35-5 ]
  • [ 28987-44-2 ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate; In ethanol; EXAMPLE 26A 2-Ethoxy-4-fluoronitrobenzene To a solution of anhydrous sodium ethoxide (0.55 mole) [prepared by dissolving sodium metal (12.6 g, 0.55 mole) in anhydrous ethanol (300 ml)] at 0 C. is added 2,4-difluoronitrobenzene (79.5 g, 0.50 mole) dropwise over an 8 hour period. Upon completion of addition the reaction mixture is allowed to warm to room temperature and stirred overnight. The solid is removed by filtration, and triturated with toluene and water. The toluene extract is combined with the original filtrate, dried with anhydrous sodium sulfate and the solvent is removed under vacuum to afford 218 g of a yellow oil which was distilled at 0.3 mm, b.p. 95-98 C. to afford substantially pure 2-ethoxy-4-fluoronitrobenzene. STR20
  • 8
  • [ 126-33-0 ]
  • tetramethyl sulfone [ No CAS ]
  • Tetrakis(dimethylamino)phosphonium chloride [ No CAS ]
  • [ 611-06-3 ]
  • [ 81175-49-7 ]
  • [ 446-35-5 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride; Preparing 2,4-difluoronitrobenzene by Reacting 2,4-dichloronitrobenzene A 1.5 l four-necked flask which is equipped with thermometer, anchor stirrer and reflux condenser with bubble counter is charged with 192 g (1 mol) of 2,4-dichloronitrobenzene, 550 ml of tetramethylene sulfone (TMS), 136.8 g (2.4 mol) of potassium fluoride and 5.99 g (0.015 mol) of tetrakis(diethylamino)phosphonium bromide (Example 7) or, respectively, 3.63 g (0.015 mol) of tetrakis(dimethylamino)phosphonium chloride (Example 8).
  • 9
  • [ 126-33-0 ]
  • [ 611-06-3 ]
  • [ 2751-90-8 ]
  • [ 446-35-5 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride; Comparison Example 6 Preparing 2,4-difluoronitrobenzene by Reacting 2,4-dichloronitrobenzene Using tetraphenylphosphonium bromide as Catalyst 192 g (1 mol) of 2,4-dichloronitrobenzene, 550 ml of tetramethylene sulfone, 136.8 g (2.4 mol) of potassium fluoride and 6.29 g (0.015 mol) of tetraphenylphosphonium bromide are employed and the procedure described in Example 7 and 8 is followed.
  • 10
  • [ 7311-95-7 ]
  • [ 446-35-5 ]
  • ethyl 2-(5-fluoro-2-nitroanilino)benzo[b]thiophene-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In dimethyl sulfoxide; STARTING MATERIAL SYNTHESIS EXAMPLE 5 Ethyl 2-aminobenzo[b]thiophene-3-carboxylate (69.3 g) and 2,4-difluoronitrobenzene (50 g) were dissolved in dimethyl sulfoxide (550 ml) and heated to 50 C. Thereto was added potassium carbonate (63 g) and the mixture was stirred at 100 C. for 70 min. After cooling, the reaction mixture was allowed to cool to 70 C. and poured into water (2.5 L). The reaction mixture was allowed to stand still, and filtered. The filtrated orange crystals were washed with ethyl acetate to give ethyl 2-(5-fluoro-2-nitroanilino)benzo[b]thiophene-3-carboxylate (50.7 g). melting point 137-140 C. 1H-NMR (400 MHz, CDCl3) δ: 12.40(br.s, 1H), 8.33-8.29(m, 2H), 7.79(dd, J=7.8, 2.9 Hz, 1H), 7.65(d, J=8.3 Hz, 1H), 7.42(dd, J=8.3, 8.2 Hz, 1H), 7.29(dd, J=6.9, 8.3 Hz, 1H), 6.80-6.77(m, 1H), 4.54(q, J=6.8 Hz, 2H), 1.49(t, J=6.8 Hz, 3H). IR (KBr): 3085, 2993, 1624, 1582, 1553, 1510, 1274, 1206, 1035 cm-1. MS: m/e 360.
  • 11
  • [ 446-35-5 ]
  • [ 1145881-54-4 ]
YieldReaction ConditionsOperation in experiment
90% Synthesis of 1,3-difluoro-2-iodo-4-nitrobenzene (17c): 2,4-Difluoro-1-nitrobenzene 15 (159 mg, 1.0 mmol) in THF (2 mL) was added to a solution of TMPZnCl.LiCl (2) (1.3 M in THF, 0.85 mL, 1.1 mmol) at 25 C. and the reaction mixture was then stirred at this temperature for 45 min according to TP 2. 12 (381 mg, 1.5 mmol) dissolved in dry THF (2 mL) was then dropwise added and the resulting mixture was stirred for 0.5 h. The reaction mixture was quenched with a sat. aq. Na2S2O3 solution (10 mL) and with a sat. aq. NH4CI solution (20 mL), extracted with diethyl ether (3×50 mL) and driedanhydrous Na2SO4. After filtration, the solvent was evaporated in vacuo. Purification by flash-chromatography (CH2Cl2/n-pentane, 1:1) furnished compound 17c (256 mg, 90%) as a colourless solid. m.p.: 46.1-47.5 C.1H NMR (300 MHz, CDCl3) δ: 8.12-8.17 (m, 1 H), 7.04-7.08 (m, 1 H).13C NMR (75 MHz, CDCl3) δ: 165.6 (dd, J=5.0 Hz, J=252.6 Hz), 156.4 (dd, J=6.9 Hz, J=264.1 Hz), 127.7 (dd, J=2.3 Hz, J=10.3 Hz), 111.6 (dd, J=4.2 Hz, J=26.1 Hz), 74.3 (dd, J=29.2 Hz, J=1.9 Hz).MS (70 eV, El) m/z (%): 285 (100) [M+], 258 (17), 239 (19), 227 (17), 167 (25), 149 (66), 112 (58), 71 (11), 57 (12), 44 (12).IR (ATR) v (cm-1): 3098, 2926, 2855, 2359, 1916, 1739, 1602, 1584, 1529, 1463, 1425, 1336, 1301, 1277, 1218, 1147, 1105, 1011, 860, 827, 751, 698, 669, 621, 616.HRMS (El) for C6H2F2INO2 (284.9098): 284.9094.
74% With (TMP)2Zn.MgCl2; iodine; In tetrahydrofuran; at 25℃;Inert atmosphere; A dry, argon-filled Schlenk tube with a magnetic stirrer bar and septum is initially charged with 2,4- difluoro-1 -nitrobenzene (159 mg, 1 mmol) in anhydrous THF (2 ml). After adding (TMP^Zn.MgCh (3.00 ml, 1.2 mmol) at 25 C, the mixture is stirred for 30 min, then a solution of iodine (381 mg, 1.5 mmol) in anhydrous THF (2 ml) is added dropwise and the mixture is stirred at 25 C overnight. For workup, the mixture is diluted with aqueous sat. NH4CI solution (30 ml) and aqueous sat. Na2S203 solution (30 ml) and extracted with ethyl acetate (3 x 30 ml). After the combined organic phases have been dried over Na2S04, the solvent has been distilled off and purification has been effected by column chromatography on silica gel (heptane : ethyl acetate), the desired compound (210 mg, 74% of theory) was obtained as a colourless crystalline product. ? NMR (400 MHz, CDC13): δ in ppm = 8.15 (m, 1 H), 7.06 (m, 1 H)
  • 12
  • [ 611-06-3 ]
  • [ 2106-50-5 ]
  • [ 446-35-5 ]
  • 13
  • [ 446-35-5 ]
  • [ 35216-39-8 ]
  • [ 1338481-60-9 ]
YieldReaction ConditionsOperation in experiment
at 130℃; for 92h; Step D1. Synthesis of D-2. A mixture of D-1 (16.02 mmol) and substituted aniline (16.02 mmol) was stirred at 130 C. After 92 h, the mixture was cooled to rt and a black solid was formed. The mixture containing the black solid was dissolved in DCM (50 mL) and washed with satd. aq. NaHCO3 solution (30 mL×1). The organic layer was dried over MgSO4, filtered, and concentrated under reduced pressure. The residue was purified by column chromatography on a 120 g of Redi-Sep column using 0 to 50% gradient of EtOAc in hexane over 27 min and then 50% isocratic of EtOAc in hexane for 27 min as eluent to give D-2.; Prepared according to Step D1 in General Procedure D using 2,4-difluoronitro-benzene (0.571 mL, 5.20 mmol) and <strong>[35216-39-8]3-(methylsulfonyl)aniline</strong> (0.891 g, 5.20 mmol) to give 5-fluoro-N-(3-(methylsulfonyl)phenyl)-2-nitroaniline as a bright yellow solid: 1H NMR (400 MHz, DMSO-d6) delta ppm 9.65 (1H, s), 8.25 (1H, dd, J=9.6, 6.1 Hz), 7.85-7.89 (1H, m), 7.64-7.75 (3H, m), 6.98 (1H, dd, J=11.4, 2.6 Hz), 6.79-6.87 (1H, m), 3.24 (3H, s); LC-MS (ESI) m/z 311.0 [M+H] 5-Fluoro-N1-(3-(methylsulfonyl)phenyl)benzene-1,2-diamine
  • 14
  • [ 446-35-5 ]
  • [ 133773-29-2 ]
  • [ 1442445-38-6 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In dimethyl sulfoxide; at 120℃; for 1h; a) To a solution of 2,4-difluoro-nitrobenzene (2.0 g, 12.6 mmol) and (lR)-l-(2,4- dichlorophenyl)ethanamine (prepared from Example 1, 2.4 g, 12.6 mmol) in anhydrous DMSO (20 mL) was added K2CO3 (3.5 g, 25.2 mmol). The reaction mixture was heated at 120 C for 1 h. After cooling to room temperature, the mixture was diluted with deionized water (100 mL), and the aqueous layer was extracted with ethyl acetate (2 x 50 mL). The combined organic layers were dried (Na2S04), filtered, and concentrated in vacuo. The crude product was used without further purification (0.65 g, 2.0 mmol, 16%).
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