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[ CAS No. 434-45-7 ] {[proInfo.proName]}

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Chemical Structure| 434-45-7
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Product Details of [ 434-45-7 ]

CAS No. :434-45-7 MDL No. :MFCD00000420
Formula : C8H5F3O Boiling Point : -
Linear Structure Formula :- InChI Key :KZJRKRQSDZGHEC-UHFFFAOYSA-N
M.W :174.12 Pubchem ID :9905
Synonyms :

Calculated chemistry of [ 434-45-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.83
TPSA : 17.07 Ų

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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 3.69
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.536 mg/ml ; 0.00308 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.26 mg/ml ; 0.00723 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.103 mg/ml ; 0.000592 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 434-45-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 434-45-7 ]

* 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.

  • Upstream synthesis route of [ 434-45-7 ]
  • Downstream synthetic route of [ 434-45-7 ]

[ 434-45-7 ] Synthesis Path-Upstream   1~9

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  • [ 4652-27-1 ]
  • [ 130184-70-2 ]
  • [ 134387-59-0 ]
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Reference: [1] Heterocycles, 1991, vol. 32, # 2, p. 273 - 278
[2] Heterocycles, 1991, vol. 32, # 2, p. 273 - 278
  • 2
  • [ 434-45-7 ]
  • [ 657-15-8 ]
YieldReaction ConditionsOperation in experiment
89% at 0℃; for 1 h; 2,2,2-trifluoroacetophenone (0.5 mL, 3.68 mmol) was dissolved in sulfuric acid (3 mL), and added with NaN03 (0.31 g, 3.68 mmol). The reaction solution was stirred for about 1 hour at 0°C. The reaction mixture was calibrated to yield pH a range of 8 to 9 by adding an aqueous solution of 5 N NaOH. The reaction mixture was diluted with chloroform/2-propanol = 4/1 (v/v), and washed with distilled water. The organic layer was dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure. The concentrated compound was purified using silica gel chromatography to obtain the title compound (720 mg, 89percent). -NMR Spectrum (300 MHz, DMSO-MS(ESI+, m/z): 220 [M+H]+
89% at 0℃; for 1 h; 2,2,2-trifluoroacetophenone (0.5 mL, 3.68 mmol) was dissolved in sulfuric acid (3 mL), and added with NaNO3 (0.31 g, 3.68 mmol). The reaction solution was stirred for about 1 hour at 0° C. The reaction mixture was calibrated to yield pH a range of 8 to 9 by adding an aqueous solution of 5 N NaOH. The reaction mixture was diluted with chloroform/2-propanol=4/1 (v/v), and washed with distilled water. The organic layer was dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure. The concentrated compound was purified using silica gel chromatography to obtain the title compound (720 mg, 89percent). 1H-NMR Spectrum (300 MHz, DMSO-d6): δ 8.29 (s, 1H), 8.24 (d, 1H), 7.96 (d, 1H), 7.69 (t, 1H) MS (ESI+, m/z): 220 [M+H]+
76.2% at -10 - 0℃; for 1 h; Example 148A2,2,2-trifluoro-1-(3-nitrophenyl)ethanone; 20.0 g (114.9 mmol) of 2,2,2-trifluoroacetophenone were initially charged in 80 ml of conc. sulphuric acid, and the mixture was cooled to -10° C. A solution, prepared beforehand at -10° C., of 4.8 ml (114.8 mmol) of nitric acid in 20 ml of conc. sulphuric acid was added dropwise to this mixture such that the reaction temperature did not exceed -5° C. After the addition had ended, the reaction mixture was stirred between -10° C. and 0° C. for 1 h and then added carefully to ice-water. By addition of 50percent strength aqueous sodium hydroxide solution, the pH of the mixture was adjusted to about 9-10. The mixture was extracted three times with ethyl acetate, and the combined organic phases were dried over magnesium sulphate and concentrated under reduced pressure. The residue was purified by chromatography on silica gel (mobile phase initially cyclohexane/dichloromethane 2:1 to 1:1, finally pure dichloromethane) This gave 19.2 g of the target product (76.2percent of theory).LC-MS (Method 6): Rt=0.81 min; m/z=236.GC-MS (Method 1): Rt=3.19 min; m/z=150 (M-CF3)+.
67% at -5℃; for 3 h; o a solution of 2,2,2-trifluoro-1 -phenylethan-1 -one (5 g, 28.7 mmol) in C.H2SO4 (10 mL) at -5 °C was added a solution of c.H2S04and f.HN03(1 A , 16 mL) and the reaction mixture was stirred for 3 hours. The resulting solution was poured onto ice/water (100 mL) and extracted using ethyl acetate (2 x 100 mL). The combined organics were washed with water (100 mL), brine (100 mL), dried (Na2S04) and concentrated in vacuo. The crude product was purified by column chromatography on silica gel using 20percent EtOAc-hexanes eluent to give 2,2,2- trifluoro-1 -(3-nitrophenyl)ethan-1 -one as a yellow liquid (4.2 g , 67percent).1H NMR (400 MHz, CDCI3) δ = 8.92 (s, 1 H), 8.59 (dd, J = 8.1 , 1 .4 Hz, 1 H), 8.41 (d, J = 7.8 Hz, 1 H), 7.82 (t, J = 8.1 Hz, 1 H).19F NMR (233.33 MHz, CDCI3): -71 .82 (s,3F).

Reference: [1] Patent: WO2013/100632, 2013, A1, . Location in patent: Page/Page column 89; 90
[2] Patent: US2014/371219, 2014, A1, . Location in patent: Paragraph 0624; 0625; 0626
[3] Patent: US2011/130445, 2011, A1, . Location in patent: Page/Page column 64
[4] Patent: WO2016/131098, 2016, A1, . Location in patent: Page/Page column 155
[5] Doklady Chemistry, 1985, vol. 281, p. 130 - 133[6] Dokl. Akad. Nauk SSSR Ser. Khim., 1985, vol. 281, # 6, p. 1378 - 1383
[7] Journal of Organic Chemistry, 1968, vol. 33, p. 4231 - 4236
[8] Canadian Journal of Chemistry, 1960, vol. 38, p. 399 - 406
[9] Canadian Journal of Chemistry, 1964, vol. 42, p. 439 - 446
[10] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994, # 7, p. 903 - 908
[11] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 5, p. 1649 - 1653
[12] Patent: EP2305672, 2011, A1, . Location in patent: Page/Page column 63-64
  • 3
  • [ 434-45-7 ]
  • [ 657-15-8 ]
  • [ 17408-17-2 ]
Reference: [1] Synthesis, 1995, # 11, p. 1353 - 1354
[2] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1989, vol. 38, # 7.2, p. 1522 - 1526[3] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1989, # 7, p. 1660 - 1664
[4] Russian Chemical Bulletin, 1998, vol. 47, # 5, p. 924 - 927
  • 4
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  • [ 321-31-3 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 709
  • 5
  • [ 15206-55-0 ]
  • [ 434-45-7 ]
  • [ 10531-50-7 ]
  • [ 21210-43-5 ]
  • [ 20698-91-3 ]
  • [ 340-06-7 ]
Reference: [1] Catalysis Communications, 2011, vol. 12, # 15, p. 1410 - 1414
  • 6
  • [ 71996-41-3 ]
  • [ 434-45-7 ]
  • [ 29671-92-9 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, # 10, p. 1822 - 1828[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 10, p. 2071 - 2077
  • 7
  • [ 434-45-7 ]
  • [ 78191-00-1 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 38, p. 7213 - 7216
  • 8
  • [ 434-45-7 ]
  • [ 22038-85-3 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 8, p. 987 - 990
[2] Patent: WO2011/42496, 2011, A1,
[3] Organic Letters, 2015, vol. 17, # 10, p. 2431 - 2433
  • 9
  • [ 434-45-7 ]
  • [ 1589570-35-3 ]
  • [ 22038-85-3 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 25, p. 9820 - 9828
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