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[ CAS No. 174899-66-2 ] {[proInfo.proName]}

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Chemical Structure| 174899-66-2
Chemical Structure| 174899-66-2
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Quality Control of [ 174899-66-2 ]

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Product Details of [ 174899-66-2 ]

CAS No. :174899-66-2 MDL No. :MFCD03427620
Formula : C9H15F3N2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :FRZPYEHDSAQGAS-UHFFFAOYSA-M
M.W : 288.29 Pubchem ID :2734246
Synonyms :

Calculated chemistry of [ 174899-66-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.5
TPSA : 74.39 ?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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.64
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.71 mg/ml ; 0.00246 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.431 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.55
Solubility : 8.16 mg/ml ; 0.0283 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.07

Safety of [ 174899-66-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310-P305+P351+P338 UN#:2810
Hazard Statements:H301-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 174899-66-2 ]

* 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 [ 174899-66-2 ]

[ 174899-66-2 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 33454-82-9 ]
  • [ 79917-90-1 ]
  • [ 174899-66-2 ]
  • 2
  • [ 4316-42-1 ]
  • [ 333-27-7 ]
  • [ 174899-66-2 ]
YieldReaction ConditionsOperation in experiment
95% 4.1-First Variant:Methyl trifluoromethanesulfonate (C. D. Beard et al; J. Org. Chem; 1973, 38, 3673) (4.26 g; 26.0 mmol) was added drop by drop, under stirring, into a cold solution (0 C.) of 2-butyl-imidazolium (3.10 g; 25.0 mmol) in 20 mL of dichloromethane. The resulting mixture was stirred for 30 minutes. 1 drop of water was added and shaken for one more hour. The reaction mixture was treated with anhydrous sodium carbonate and the resulting suspension was shaken for 30 minutes. Filtering followed by evaporation of the solvent produced the desired BMI.CF3SO3, a light yellow liquid (6.84 g; 95% yield). RMN-1H (CDCl3) delta: 9.03 (1H, s, C-H imidazolium); 7.48 (1H, s, C-H imidazolium); 7.47 (1H, s, C-H imidazolium); 5 4.21 (2H, t, J=7.3 Hz, NCH2); 3.97 (3H, s, NCH3); 1.87 (2H, quintet, J=7.3 Hz, CH2); 1.36 (2H, sextet, J=7.3 Hz, CH2); 0.91 (3H, t, J=7.3 Hz, CH3).
  • 3
  • [ 1493-13-6 ]
  • [ 342789-81-5 ]
  • [ 174899-66-2 ]
  • 5
  • [ 616-47-7 ]
  • [ 1493-13-6 ]
  • [ 71-36-3 ]
  • [ 174899-66-2 ]
YieldReaction ConditionsOperation in experiment
75% 4.2-Second Variant:1-Methyl-imidazolium (2.74 g; 33.3 mmol) was mixed together with n-butanol (2.47 g; 33.3 mmol) in 40 mL of dichloromethane and, under stirring and cooling in an ice bath, anhydrous sulfonic trifluoromethane (9.40 g; 33.3 mmol) was added drop by drop. After finishing the addition to the mixture, it was stirred for 1 hour at room temperature, to which a saturated aqueous solution of sodium carbonate (3.54 g; 33.3 mmol) was added. The solution was stirred for 30 minutes at room temperature. The phases were separated, with an organic dry phase that uses anhydrous sodium carbonate. The solvent was evaporated under vacuum and gently heated (50 C.), producing the desired BMI.CF3SO3 (7.19 g; 75% yield), identical to the material obtained in experiment 1.2.4.1
  • 6
  • [ 616-47-7 ]
  • [ 109-65-9 ]
  • [ 2926-27-4 ]
  • [ 174899-66-2 ]
  • 7
  • [ 1493-13-6 ]
  • [ 85100-77-2 ]
  • [ 174899-66-2 ]
YieldReaction ConditionsOperation in experiment
In acetone; at 20℃; for 24h; General procedure: To a solution of the crude 1-butyl-3-methylimidazoliumbromide, obtained from the above reactions,in acetone (70 mL) was added hexafluorophosphoric acid (10.90 g,100.0 mmol). The reaction mixture was stirred for 24 h at room temperature. The resulting mixture was filtered. Evaporation of the solvent under reduced pressure afforded the corresponding 1-Butyl-3-methylimidazolium hexafluorophosphate. Same procedure was used except that trifluoro methane sulphonic acid (15.08 g,100.0 mmol) was used instead of hexafluorophosphoric acid. The resulting mixture was filtered. Evaporation of the solvent under reduced pressure afforded the corresponding imidazolium trifluromethanesulphonate.1-Butyl-3-methylimidazolium tetrafluoroborate was also prepared using the same procedure as above except that tetrafluoro boric acid (15.08 g, 100.0 mmol) was used in place of hexafluorophosphoric acid. Progress of the reaction was measured by TLC. Completion of the reaction was confirmed by 1HNMR.
  • 9
  • [ 1912-32-9 ]
  • [ 174899-66-2 ]
  • 10
  • [ 4316-42-1 ]
  • [ 77-78-1 ]
  • [ 174899-66-2 ]
YieldReaction ConditionsOperation in experiment
84% In einen 2 I Schlenkkolben werden 620,5 g (5 mol) 1-Butylimidazol vorgelegt und 630,5g (5 mol) Dimethylsulfat portionsweise zugegeben. Der Ansatz wird danach 15 Minuten nachgeruehrt. Der Kolbeninhalt wird in ein 5I Becherglas ueberfuehrt und zu einer Mischung von 860,3g (5 mol) Natriumtrifluormethansulfonat in 2 Liter Wasser gegeben. Sofort bildet sich das Produkt als eine zweite fluessige Phase. Nach einer Phasentrennung wird die waessrige Phase noch einmal mit 1 Liter CH2Cl2extrahiert, und das organische Extrakt von Methylenchlorid befreit. Beide Produktfraktionen werden vereinigt und ueber Nacht bei 60C am HV getrocknet. Man erhaelt 1-Butyl-3-methylimidazolium-trifluormethylsulfonat in 84 %iger 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):0,87 (3 H, tr, J=9,2 Hz, Hh); 1,29-1,38 (2 H, m, Hg); 1,90-2,00 (2 H, m, Hf); 4,04 (3 H, s, Hb); 4,35 (2 H, tr, J=9,3 Hz, He); 7,71;7,78 (je 1 H, s, Hc,d); 9,11 (1 H, s, Ha) ppm.
  • 11
  • 1-butyl-3-methylimidazolium chloride [ No CAS ]
  • [ 174899-66-2 ]
YieldReaction ConditionsOperation in experiment
93% With potassium trifluoromethansulfonate; In acetone; for 24h; 65 g of 1-butyl-3-methylimidazolium trifluoromethanesulfonate was added to 150 ml of acetone, and 70 g (1.1 eq. ) of potassium TRIFLUOROMETHANESULFONATE was added thereto and reacted for 24 hours, followed by filtering the reactant solution to remove salts. The resulting filtrate was DISTILLED TO REMOVE ACETONE, GIVING AN UNPURIFIED 1-BUTYL-3-METHYLIMIDAZOLIUM TRIFIUOROMETHANESUIFONATE ionic liquid. To the unpurified 1-butyl-3-methylimidazolium trifluoromethanesulfonate ionic liquid was added ionic water to prepare a product having a concentration of about 50%, followed by transferring to a reflux device of the continuous distillation extraction apparatus. Then, methylene chloride was added to A RECEIVER (3V/W) AND REFLUXED AT 39 No. 40C FOR ABOUT 36 HOURS. THEN, THE methylene chloride solution was COLLECTED FROM THE RECEIVER OF THE CONTINUOUS distillation extraction apparatus and methylene chloride was distilled to be removed, followed by drying under reduced pressure at 60 C for 76 hours to remove water, thereby acquiring 1-BUTYL-3-METHYLIMIDAZOLIUM TRIFLUOROMETHANESULFONATE IONIC LIQUID. Yield : 100 g (93%), residual chloride ions: 2 ~ 20 ppm (before purification: 3,500 ppm), residual potassium ions: 1 ~ 5 ppm (before purification: 300 ppm), water: 300 ppm. To achieve high purity ionic liquids, the obtained 1-BUTYL-3- METHYLIMIDAZOLIUM TRIFLUOROMETHANESULFONATE ionic liquid was repeatedly purified. Yield : 95 g (95%), residual chloride ions: 1-5 ppm (before repeated cycles of purification: 2-20 ppm), residual potassium ions < 3 ppm (before repeated cycles of purification: 1 No. 5 ppm), water: 300 ppm.
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