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

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Type HazMat fee for 500 gram (Estimated)
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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| 174899-66-2
Chemical Structure| 174899-66-2
Structure of 174899-66-2 * Storage: {[proInfo.prStorage]}

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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   1~4

  • 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 ]
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