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[ CAS No. 88284-48-4 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Chemical Structure| 88284-48-4
Chemical Structure| 88284-48-4
Structure of 88284-48-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 88284-48-4 ]

CAS No. :88284-48-4 MDL No. :MFCD00799598
Formula : C10H13F3O3SSi Boiling Point : -
Linear Structure Formula :- InChI Key :XBHPFCIWRHJDCP-UHFFFAOYSA-N
M.W : 298.35 Pubchem ID :3384007
Synonyms :

Calculated chemistry of [ 88284-48-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.07
TPSA : 51.75 Ų

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) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 4.47
Log Po/w (WLOGP) : 4.8
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 1.03
Consensus Log Po/w : 3.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.00969 mg/ml ; 0.0000325 mol/l
Class : Moderately soluble
Log S (Ali) : -5.28
Solubility : 0.00158 mg/ml ; 0.00000529 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0186 mg/ml ; 0.0000624 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.44

Safety of [ 88284-48-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 88284-48-4 ]

* 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 [ 88284-48-4 ]
  • Downstream synthetic route of [ 88284-48-4 ]

[ 88284-48-4 ] Synthesis Path-Upstream   1~48

  • 1
  • [ 6832-16-2 ]
  • [ 88284-48-4 ]
  • [ 43120-28-1 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 1, p. 219 - 226
  • 2
  • [ 623-73-4 ]
  • [ 88284-48-4 ]
  • [ 4498-68-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 18, p. 3323 - 3325
[2] Collection of Czechoslovak Chemical Communications, 2009, vol. 74, # 6, p. 957 - 972
  • 3
  • [ 623-73-4 ]
  • [ 88284-48-4 ]
  • [ 7716-35-0 ]
  • [ 4498-68-4 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 1, p. 219 - 226
[2] Organic Syntheses, 2010, vol. 87, p. 95 - 103
  • 4
  • [ 88284-48-4 ]
  • [ 5728-20-1 ]
  • [ 7716-66-7 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 19, p. 4786 - 4789
  • 5
  • [ 5728-16-5 ]
  • [ 88284-48-4 ]
  • [ 7716-66-7 ]
  • [ 40991-38-6 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 19, p. 4786 - 4789
  • 6
  • [ 30165-96-9 ]
  • [ 88284-48-4 ]
  • [ 7716-66-7 ]
  • [ 22801-59-8 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 19, p. 4786 - 4789
  • 7
  • [ 694-59-7 ]
  • [ 88284-48-4 ]
  • [ 33421-36-2 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 34, p. 6834 - 6839
[2] Synthesis (Germany), 2015, vol. 46, # 4,
  • 8
  • [ 694-59-7 ]
  • [ 88284-48-4 ]
  • [ 33421-36-2 ]
  • [ 54168-07-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 34, p. 6834 - 6839
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 34, p. 6834 - 6839
  • 9
  • [ 694-59-7 ]
  • [ 73501-39-0 ]
  • [ 88284-48-4 ]
  • [ 33421-36-2 ]
  • [ 54168-07-9 ]
  • [ 1394900-26-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 34, p. 6834 - 6839
  • 10
  • [ 3623-23-2 ]
  • [ 88284-48-4 ]
  • [ 1592-95-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 10, p. 2968 - 2971[2] Angew. Chem., 2013, vol. 125, # 10, p. 3041 - 3044
  • 11
  • [ 88284-48-4 ]
  • [ 622-37-7 ]
  • [ 883-39-6 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 12, p. 2409 - 2412
[2] Organic Letters, 2009, vol. 11, # 7, p. 1587 - 1590
[3] Organic Letters, 2014, vol. 16, # 7, p. 2003 - 2005
  • 12
  • [ 88284-48-4 ]
  • [ 883-39-6 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 12, p. 2409 - 2412
[2] Journal of Organic Chemistry, 2015, vol. 80, # 13, p. 6890 - 6896
[3] Journal of Organic Chemistry, 2015, vol. 80, # 13, p. 6890 - 6896
  • 13
  • [ 95-14-7 ]
  • [ 88284-48-4 ]
  • [ 883-39-6 ]
  • [ 1916-72-9 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 8, p. 3198 - 3209
  • 14
  • [ 19591-17-4 ]
  • [ 88284-48-4 ]
  • [ 217-59-4 ]
  • [ 574-39-0 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 24, p. 11153 - 11160
  • 15
  • [ 91-21-4 ]
  • [ 88284-48-4 ]
  • [ 3340-78-1 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 16, p. 4194 - 4197
  • 16
  • [ 88284-48-4 ]
  • [ 146328-85-0 ]
  • [ 56341-31-2 ]
YieldReaction ConditionsOperation in experiment
79% With cesium fluoride In tetrahydrofuran at 125℃; for 24 h; General procedure: The aryne precursor (1.5 equiv) was added to a mixture of carboxylic acid (0.25 mmol) and CsF (4.0 equiv) in 15 mL of freshly distilled THF, and the reaction mixture was then stirred in a closed vial at 125 °C for 18 h. After the reaction mixture was allowed to cool to room temperature, it was eluted through a plug of silica gel with ethyl acetate and the solvent was removed under reduced pressure. The residue was purified by flash chromatography on silica gel using hexanes/EtOAc as the eluent to afford the desired o-hydroxyaryl ketone.
Reference: [1] Tetrahedron, 2013, vol. 69, # 13, p. 2789 - 2798
  • 17
  • [ 4068-76-2 ]
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  • [ 56341-31-2 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 2, p. 583 - 588
  • 18
  • [ 1459-21-8 ]
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  • [ 73006-78-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 4, p. 1006 - 1009
  • 19
  • [ 44804-84-4 ]
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  • [ 1046475-28-8 ]
  • [ 27104-73-0 ]
Reference: [1] Synlett, 2008, # 8, p. 1159 - 1164
  • 20
  • [ 51463-49-1 ]
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  • [ 4498-74-2 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 3, p. 1591 - 1597
  • 21
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  • [ 2052-07-5 ]
  • [ 75295-57-7 ]
Reference: [1] Chemical Communications, 2010, vol. 46, # 4, p. 640 - 642
  • 22
  • [ 120-12-7 ]
  • [ 88284-48-4 ]
  • [ 477-75-8 ]
  • [ 4044-73-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2015, vol. 88, # 6, p. 821 - 823
  • 23
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  • [ 86-29-3 ]
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  • [ 127667-03-2 ]
Reference: [1] Chemical Communications, 2007, # 15, p. 1505 - 1507
  • 24
  • [ 1035797-66-0 ]
  • [ 88284-48-4 ]
  • [ 450-96-4 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805
  • 25
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  • [ 88284-48-4 ]
  • [ 64115-88-4 ]
YieldReaction ConditionsOperation in experiment
77% With perhydrodibenzo-18-crown-6; potassium fluoride; bromopentafluorobenzene; 1-Bromo-2-phenylacetylene In ethyl acetate at 20℃; for 12 h; Glovebox; Sealed tube General procedure: In the glove box, add KF (78.4mg, 1.35mmol, 4.5equiv) to cis- in 20mL plastic tube (PE).Dicyclohexano-18-crown-6 (503 mg, 1.35 mmol, 4.5 equiv) and 6 mL ethyl acetate.Then a phenylene precursor (0.3 mmol, 1.0 equiv), 1-bromophenylacetylene (218 mg, 1.2 mmol. 4.0 equiv) or perfluorohexyl bromide (479 mg,1.2 mmol. 4.0 equiv) or pentafluorophenyl bromide (296 mg, 1.2 mmol. 4.0 equiv) and trifluoromethyl benzoate (171 mg, 0.9 mmol, 3 equiv) were capped and allowed to react at room temperature for 12 hours.After the end of the reaction, the F-spectrum yield was first calculated by 19F NMR.After completion of the reaction, the mixture was filtered, dried, and directly subjected to column chromatography.
Reference: [1] Patent: CN108516935, 2018, A, . Location in patent: Paragraph 0166; 0167; 0168; 0169; 0170; 0171
[2] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805
  • 26
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  • [ 64115-88-4 ]
  • [ 456-55-3 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805
  • 27
  • [ 618-32-6 ]
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  • [ 13047-06-8 ]
Reference: [1] Chemical Communications, 2007, # 23, p. 2405 - 2407
  • 28
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  • [ 348-52-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 37, p. 10773 - 10777[2] Angew. Chem., 2015, vol. 127, p. 10923 - 10927,5
  • 29
  • [ 88284-48-4 ]
  • [ 292638-85-8 ]
  • [ 35095-07-9 ]
YieldReaction ConditionsOperation in experiment
81% With cesium fluoride In acetonitrile at 25℃; for 12 h; General procedure: The mixture of o-(trimethylsilyl)phenyl triflate (3 mmol,2.0 equiv.), olefins (1.0 equiv.), and anhydrous CsF (6.0 equiv.) was soluted in dried CH3CN (15 mL). The resulting mixture was stirred at room temperature for 12 h. After the reaction completed, 20 mL of water was added to the mixture, and then extracted with CH2Cl2 (3 20 mL), and dried over anhydrous Na2SO4 and concentrated under reduced pressure. The residue was purifiedby column chromatography on silica gel (eluent: petroleum ether) to afford the desired products 3c–6c. Compound 5c: Light yellow oil. 1H NMR (400 MHZ, CDCl3): δ 7.26–7.24 (m, 2H), 7.18 (d, 1H, J = 4 Hz), 7.11 (d, 1H, J = 4 Hz), 4.32 (t, 1H, J = 4 Hz), 3.73 (d, 3H, J = 8 Hz), 3.48 (d, 2H, J = 4 Hz). These data are in good agreement with literature values [14].
Reference: [1] Chinese Chemical Letters, 2014, vol. 25, # 12, p. 1535 - 1539
  • 30
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  • [ 6315-51-1 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 8, p. 3198 - 3209
  • 31
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  • [ 7335-25-3 ]
Reference: [1] Chemical Communications, 2007, # 23, p. 2405 - 2407
  • 32
  • [ 533-58-4 ]
  • [ 88284-48-4 ]
  • [ 34883-46-0 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 8, p. 3198 - 3209
[2] Tetrahedron, 2007, vol. 63, # 2, p. 347 - 355
  • 33
  • [ 99-92-3 ]
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  • [ 23600-83-1 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 8, p. 3198 - 3209
  • 34
  • [ 49647-20-3 ]
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  • [ 23600-83-1 ]
  • [ 1756-32-7 ]
Reference: [1] European Journal of Organic Chemistry, 2012, # 2, p. 247 - 250
  • 35
  • [ 103-90-2 ]
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  • [ 6312-87-4 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 8, p. 3198 - 3209
  • 36
  • [ 98022-77-6 ]
  • [ 88284-48-4 ]
  • [ 87698-82-6 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 13, p. 3444 - 3447
[2] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1059 - 1069
  • 37
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  • [ 92-53-5 ]
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Reference: [1] Organic Letters, 2013, vol. 15, # 13, p. 3444 - 3447
[2] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1059 - 1069
  • 38
  • [ 358-23-6 ]
  • [ 15288-53-6 ]
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YieldReaction ConditionsOperation in experiment
64% With pyridine In dichloromethane at -15 - -10℃; Inert atmosphere; Cooling with ethanol-dry ice; Large scale (1) Prepare 10L glass reactor, after Ar substitution, add 6L dichloromethane, 1kg compound III,Mix(2)With a dry ice - ethanol bath,The reaction solution was cooled to -10 to -15 ° C, 550 g of pyridine was added dropwise,Fever and accompanied by whiteSmoke(3) After the addition was completed, keeping the internal temperature below -10 ° C, dropping 1.8 kg of trifluoromethanesulfonic anhydride, with heat;(4) After the addition is completed, the reaction is ripened for 5 to 6 hours under the condition of T = -5 to 0 ° C;(5) sampling test, GC confirmed compound III disappears, the ice salt bath cooling the reaction solution to 0 ° C below, dropwise1.5L 1N dilute hydrochloric acid solution, quench the reaction, pay attention to heat;(6) After the dropwise addition, stirring, standing, layered, the lower organic layer followed by 2L saturated sodium bicarbonate solution, 2L saturatedBrine, dried over anhydrous magnesium sulfate 100g, filtered and the filtrate was concentrated under reduced pressure to give 1.5kg brown transparent liquid Compound IV;(7) 1.5 kg of crude compound IV was transferred into a 2-L distillation flask and distilled under reduced pressure. In the vacuum degree 1.0kpa conditions, the bath temperature 91 ~ 105 ,Boiling point 49 ~ 76 ,Before the collection of fraction F1 = 65g; bath temperature 108 ~ 110 ,The boiling point of 76 ~ 79 , collected fraction F2 = 1.32kg;Stop distillation, distillation flask residual liquid F2 = 85g; F2 GC purity of 98.7percent.
Reference: [1] Synthesis, 2010, # 6, p. 911 - 913
[2] Organic and Biomolecular Chemistry, 2016, vol. 14, # 25, p. 6079 - 6087
[3] Patent: CN107325120, 2017, A, . Location in patent: Paragraph 0039; 0040; 0041; 0042; 0043; 0044; 0045-0052
  • 39
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Reference: [1] Organic Letters, 2014, vol. 16, # 10, p. 2684 - 2687
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 34, p. 6834 - 6839
[3] Chemical Communications, 2018, vol. 54, # 79, p. 11180 - 11183
[4] Synthesis, 2002, # 10, p. 1454 - 1458
[5] Synlett, 2011, # 3, p. 345 - 348
[6] Organic Letters, 2013, vol. 15, # 22, p. 5722 - 5725
[7] Organic Letters, 2014, vol. 16, # 16, p. 4194 - 4197
[8] Organic Letters, 2017, vol. 19, # 4, p. 838 - 841
  • 40
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Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 19, p. 4058 - 4063
  • 41
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  • [ 999-97-3 ]
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Reference: [1] Chemical Communications, 2018, vol. 54, # 51, p. 7050 - 7053
  • 42
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Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 22, p. 8842 - 8843
  • 43
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Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 25, p. 6079 - 6087
  • 44
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Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 25, p. 6079 - 6087
  • 45
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Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 19, p. 4058 - 4063
  • 46
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Reference: [1] Chemistry Letters, 1983, p. 1211 - 1214
  • 47
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  • [ 78648-27-8 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 17, p. 3845 - 3847
  • 48
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  • [ 175278-00-9 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805
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