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[ CAS No. 174899-83-3 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 174899-83-3
Chemical Structure| 174899-83-3
Structure of 174899-83-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 174899-83-3 ]

CAS No. :174899-83-3 MDL No. :MFCD05664714
Formula : C10H15F6N3O4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :INDFXCHYORWHLQ-UHFFFAOYSA-N
M.W : 419.36 Pubchem ID :11258643
Synonyms :

Calculated chemistry of [ 174899-83-3 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.7
Num. rotatable bonds : 7
Num. H-bond acceptors : 11.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.1
TPSA : 93.85 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 6.85
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.0671 mg/ml ; 0.00016 mol/l
Class : Soluble
Log S (Ali) : -4.27
Solubility : 0.0224 mg/ml ; 0.0000535 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.55
Solubility : 11.9 mg/ml ; 0.0283 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.6

Safety of [ 174899-83-3 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P264-P270-P273-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P314-P361+P364-P391-P405-P501 UN#:2922
Hazard Statements:H301+H311-H314-H373-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 174899-83-3 ]

* 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 [ 174899-83-3 ]
  • Downstream synthetic route of [ 174899-83-3 ]

[ 174899-83-3 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 369-57-3 ]
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  • [ 462-06-6 ]
  • [ 37595-74-7 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 18, p. 6758 - 6762
  • 2
  • [ 369-57-3 ]
  • [ 174899-83-3 ]
  • [ 37595-74-7 ]
Reference: [1] Chemical Communications, 2006, # 8, p. 897 - 899
[2] Chemical Communications, 2006, # 8, p. 897 - 899
  • 3
  • [ 4316-42-1 ]
  • [ 77-78-1 ]
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YieldReaction ConditionsOperation in experiment
98%
Stage #1: for 0.25 h;
Stage #2: With bis(trifluoromethane)sulfonimide lithium In water
In einen 5 I Reaktionsgefaess werden 620,5 g (5 mol) 1-Butylimidazol vorgelegt und 630,5g (5 mol) Dimethylsulfat portionsweise zugegeben. Der Ansatz wird danach 15 Minuten nachgeruehrt. Dazu gibt man eine Mischung von 1435,3g (5 mol) Lithium-bis-trifluormethansulfonimid in 2 Liter Wasser. Sofort bildet sich das Produkt als eine zweite fluessige Phase. Nach einer Phasentrennung wird das Produkt bei 60°C am HV getrocknet. Man erhaelt 1-Butyl-3-methylimidazolium-bis(trifluormethylsulfon)imid in 98 percentiger Ausbeute. Zum qualitativen Nachweis auf Chloridreste, werden ca. 1 g des Produktes in ca. 5 ml Wasser geloest und mit 2 Tropfen konzentrierter Salpetersaeure angesaeuert. Zu dieser Loesung werden dann ca. 3-4 Tropfen Silbernitrat gegeben um etwaig vorhandenes Chlorid als Silberchlorid auszufaellen. Das Ausbleiben eines Silberchlorid-Niederschlags spricht fuer die komplette Abwesenheit von Halogenidionen. 1H-NMR (300 MHz, Aceton-d3):0,95 (3 H, tr, J=9,2 Hz, Hh); 1,33-1,39 (2 H, m, Hg); 1,90-2,00 (2 H, m, Hf); 4,07 (3 H, s, Hb); 4,37 (2 H, tr, J=9,3 Hz, He); 7,71;7,76 (je 1 H, s, Hc,d); 9,02 (1 H, s, Ha) ppm.
Reference: [1] Patent: EP1182196, 2002, A1, . Location in patent: Page 14, 15
  • 4
  • [ 79917-90-1 ]
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Reference: [1] Patent: US2004/260112, 2004, A1, . Location in patent: Page 5
[2] Chemical Communications, 2018, vol. 54, # 49, p. 6260 - 6263
  • 5
  • [ 85100-77-2 ]
  • [ 90076-65-6 ]
  • [ 174899-83-3 ]
YieldReaction ConditionsOperation in experiment
60% at 20℃; for 24 h; First 0.02 mol imidazolium bromide salt was added to 50 mL of dichloromethane and mixed. Then 0.02 mol bis(trifluoromethanesulfonyl)imide salt of lithium was added to the stirring solution of imidazolium bromide salt. The mixture was left stirring for about 24 h at room temperature. Then the lithium bromide salt was filtered and the concentrated AgNO3 solution was added to the solution. The resulting solution was washed with pure water so that AgBr was allowed to pass into the water phase. Then dichloromethane was evaporated with a rotary evaporator. The yield was calculated as 60percent.
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[2] New Journal of Chemistry, 2010, vol. 34, # 4, p. 723 - 731
[3] Journal of Organic Chemistry, 2012, vol. 77, # 17, p. 7291 - 7298
[4] Analytical Chemistry, 2004, vol. 76, # 10, p. 2773 - 2779
[5] Organic Letters, 2009, vol. 11, # 7, p. 1523 - 1526
[6] Organic and Biomolecular Chemistry, 2016, vol. 14, # 8, p. 2572 - 2580
[7] Organic and Biomolecular Chemistry, 2013, vol. 11, # 15, p. 2534 - 2542
[8] Chemistry Letters, 2016, vol. 45, # 4, p. 385 - 387
[9] Organic and Biomolecular Chemistry, 2017, vol. 15, # 30, p. 6433 - 6440
[10] Angewandte Chemie - International Edition, 2012, vol. 51, # 46, p. 11483 - 11486[11] Angew. Chem., 2012, vol. 124, # 46, p. 11650 - 11654,5
[12] New Journal of Chemistry, 2012, vol. 36, # 4, p. 1043 - 1050
[13] Angewandte Chemie - International Edition, 2017, vol. 56, # 31, p. 9072 - 9076[14] Angew. Chem., 2017, vol. 129, # 31, p. 9200 - 9204,5
[15] Turkish Journal of Chemistry, 2016, vol. 40, # 2, p. 364 - 372
[16] Chemical Communications, 2004, # 5, p. 590 - 591
[17] Journal of Physical Chemistry B, 2004, vol. 108, # 52, p. 20355 - 20365
[18] Angewandte Chemie - International Edition, 2007, vol. 46, # 28, p. 5384 - 5388
[19] Patent: US2006/12293, 2006, A1, . Location in patent: Page/Page column 8-9; 9-10; 10
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[21] Asian Journal of Chemistry, 2011, vol. 23, # 10, p. 4355 - 4357
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[26] Journal of Solution Chemistry, 2014, vol. 43, # 2, p. 404 - 420
[27] Journal of Molecular Liquids, 2014, vol. 192, p. 191 - 198
[28] European Journal of Inorganic Chemistry, 2015, vol. 2015, # 26, p. 4354 - 4361
[29] RSC Advances, 2015, vol. 5, # 76, p. 62241 - 62247
[30] RSC Advances, 2015, vol. 5, # 80, p. 64821 - 64831
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[32] New Journal of Chemistry, 2016, vol. 40, # 9, p. 7437 - 7444
[33] Catalysis Today, 2016, vol. 276, p. 112 - 120
[34] Patent: CN105272957, 2016, A, . Location in patent: Paragraph 0037-0038
  • 6
  • [ 616-47-7 ]
  • [ 109-65-9 ]
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[2] Journal of Organic Chemistry, 2007, vol. 72, # 20, p. 7790 - 7793
[3] Journal of Solution Chemistry, 2010, vol. 39, # 3, p. 371 - 383
  • 7
  • [ 4316-42-1 ]
  • [ 82113-65-3 ]
  • [ 149-73-5 ]
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YieldReaction ConditionsOperation in experiment
95% for 0.5 h; Schlenk technique; Reflux; Inert atmosphere 1-butyl imidazole 1.28 mmol (0.168 mL) and bis (trifluoromethanesulfonyl) imide 1.28 mmol (360 mg) it was stirred for 30 minutes to put the schlenk tube. Then the reaction was refluxed trimethyl ortho formate 9.1mmol (0.7 mL) under N2 to the residue. Confirming that the protonated imidazole disappears then removed trimethyl ortho formate remaining in vacuo, and ethyl acetate and then dissolved in a small amount of methanol, deprotonate the small amount of the protonated imidazole was passed through a basic alumina It was. After having passed through this solution, putting them in a vacuum and the product was confirmed by NMR. Yield: 95percent
Reference: [1] Green Chemistry, 2014, vol. 16, # 9, p. 4098 - 4101
[2] Patent: KR2015/79403, 2015, A, . Location in patent: Paragraph 0066-0069
  • 8
  • [ 65039-05-6 ]
  • [ 90076-65-6 ]
  • [ 174899-83-3 ]
Reference: [1] Physical Chemistry Chemical Physics, 2018, vol. 20, # 16, p. 11437 - 11443
[2] Chemistry of Materials, 2010, vol. 22, # 3, p. 1203 - 1208
  • 9
  • [ 79917-90-1 ]
  • [ 90076-65-6 ]
  • [ 174899-83-3 ]
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[2] Organic and Biomolecular Chemistry, 2008, vol. 6, # 14, p. 2522 - 2529
[3] Green Chemistry, 2013, vol. 15, # 5, p. 1341 - 1347
[4] Journal of Physical Chemistry B, 2003, vol. 107, # 42, p. 11749 - 11756
[5] RSC Advances, 2016, vol. 6, # 93, p. 90273 - 90279
[6] European Journal of Inorganic Chemistry, 2004, # 6, p. 1190 - 1197
[7] ChemSusChem, 2014, vol. 7, # 12, p. 3407 - 3412
[8] Molecules, 2009, vol. 14, # 12, p. 5001 - 5016
[9] Journal of Physical Chemistry B, 2004, vol. 108, # 29, p. 10245 - 10255
[10] Journal of the American Chemical Society, 2005, vol. 127, # 15, p. 5316 - 5317
[11] Physical Chemistry Chemical Physics, 2003, vol. 5, # 13, p. 2790 - 2794
[12] Journal of Physical Chemistry B, 2004, vol. 108, # 42, p. 16593 - 16600
[13] Angewandte Chemie - International Edition, 2005, vol. 44, # 37, p. 6033 - 6038
[14] Synthesis, 2006, # 15, p. 2543 - 2550
[15] Chemistry - A European Journal, 2006, vol. 12, # 20, p. 5328 - 5333
[16] Chemical Communications, 2006, # 17, p. 1828 - 1830
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[19] Chemistry - A European Journal, 2009, vol. 15, # 17, p. 4458 - 4463
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  • 10
  • [ 90076-65-6 ]
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  • 11
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  • 12
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  • [ 174899-83-3 ]
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  • 13
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  • [ 174899-83-3 ]
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  • 14
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