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[ CAS No. 33468-67-6 ]

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Chemical Structure| 33468-67-6
Chemical Structure| 33468-67-6
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Product Details of [ 33468-67-6 ]

CAS No. :33468-67-6 MDL No. :MFCD10000863
Formula : C5H5F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :UTUSYSDVLOWRJA-UHFFFAOYSA-N
M.W :150.10 Pubchem ID :591635
Synonyms :

Calculated chemistry of [ 33468-67-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.56
TPSA : 28.68 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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 0.77
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.71 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 3.9 mg/ml ; 0.026 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.486 mg/ml ; 0.00324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 33468-67-6 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 33468-67-6 ]

* 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 [ 33468-67-6 ]
  • Downstream synthetic route of [ 33468-67-6 ]

[ 33468-67-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 75-07-0 ]
  • [ 91944-47-7 ]
  • [ 33468-67-6 ]
YieldReaction ConditionsOperation in experiment
54% With ammonium hydroxide In methanol at 0 - 20℃; Sealed tube Compound 16.2. 2-MethyI-4-(trifluoromethyl)-lH-imidazole. Into a 10-mL sealed tube, was placed a solution of acetaldehyde (296 iL, 5.29 mmol), 3,3,3-trifluoro-2- oxopropanal (compound 16.1, 1.0 g, 7.9 mmol), and 25percent ammonium hydroxide (0.8 mL) in methanol (5 mL). The solution was stirred for 3 h at 0 °C, then stirred at room temperature overnight. The resulting mixture was concentrated under reduced pressure and then the residue was diluted with water (50 mL) The aqueous phase was extracted with ethyl acetate (3 x 20 mL) and the combined organic extracts were dried (Na2S04), filtered, and concentrated under reduced pressure. The crude product was purified by chromatography to yield 430 mg (54percent) of the title compound as a light yellow solid.
54% With ammonium hydroxide In methanol at 0 - 20℃; Sealed tube Compound 16.2. 2-Methyl-4-(trifluoromethyl)-lH-imidazole.
Into a 10-mL sealed tube, was placed a solution of acetaldehyde (296 μ,, 5.29 mmol), 3,3,3-trifluoro-2- oxopropanal (compound 16.1, 1.0 g, 7.9 mmol), and 25percent ammonium hydroxide (0.8 mL) in methanol (5 mL). The solution was stirred for 3 h at 0 °C, then stirred at room temperature overnight. The resulting mixture was concentrated under reduced pressure and then the residue was diluted with water (50 mL) The aqueous phase was extracted with ethyl acetate (3 x 20 mL) and the combined organic extracts were dried ( a2S04), filtered, and concentrated under reduced pressure. The crude product was purified by chromatography to yield light yellow solid.
Reference: [1] Patent: WO2014/8197, 2014, A1, . Location in patent: Page/Page column 89
[2] Patent: WO2015/95767, 2015, A1, . Location in patent: Page/Page column 104
  • 2
  • [ 693-98-1 ]
  • [ 2926-29-6 ]
  • [ 33468-67-6 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 18, p. 5809 - 5812
  • 3
  • [ 693-98-1 ]
  • [ 33468-67-6 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 40, p. 14315 - 14321
  • 4
  • [ 693-98-1 ]
  • [ 2314-97-8 ]
  • [ 81769-59-7 ]
  • [ 33468-67-6 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 15, p. 2867 - 2872
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