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[ CAS No. 886499-21-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 886499-21-4
Chemical Structure| 886499-21-4
Structure of 886499-21-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886499-21-4 ]

CAS No. :886499-21-4 MDL No. :MFCD04039212
Formula : C7H4BrF3N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YIPBAKXAGVSSDF-UHFFFAOYSA-N
M.W : 301.02 Pubchem ID :2782668
Synonyms :

Calculated chemistry of [ 886499-21-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.05
TPSA : 81.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 4.11
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0312 mg/ml ; 0.000104 mol/l
Class : Soluble
Log S (Ali) : -4.88
Solubility : 0.00401 mg/ml ; 0.0000133 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.39 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.55

Safety of [ 886499-21-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 886499-21-4 ]

* 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.

  • Downstream synthetic route of [ 886499-21-4 ]

[ 886499-21-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 886499-21-4 ]
  • [ 1326311-36-7 ]
YieldReaction ConditionsOperation in experiment
41% Step A{2-amino-3-bromo-5-[(trifluoromethyl)oxy]p enyl}amine[00345] A solution of <strong>[886499-21-4]{2-bromo-6-nitro-4-[(trifluoromethyl)oxy]phenyl}amine</strong> (5.00 g, 16.6 mmol, Matrix Scientific) in ethanol (100 mL) was treated with a solution of sodium dithionite (11.6 g, 66.4 mmol) in water (50 mL) and allowed to stir at rt overnight. A second portion of sodium dithionite (5.80 g, 33.2 mmol) was added as a solution in water and the reaction was stirred for an additional 2 h. The reaction mixture was concentrated to remove some of the ethanol, then diluted with water and extracted with ethyl acetate (2x). The combined organic layers were washed with saturated aqueous ammonium chloride (2x), 10% aqueous sodium carbonate (1x) and brine (1x). After drying over sodium sulfate, the solution was concentrated to a brown oil. This was slurried in diethyl ether and treated with 4 N HCI in dioxane. The mixture was filtered and the solids rinsed with diethyl ether to afford the title compound as the HCI salt (2.08 g, 41 %).
  • 2
  • [ 886499-21-4 ]
  • [ 1326311-37-8 ]
  • 3
  • [ 886499-21-4 ]
  • 4-({4-bromo-6-[(trifluoromethyl)oxy]-1H-benzimidazol-2-yl}carbonyl)-1-(trans-4-hydroxycyclohexyl)-2-piperazinone [ No CAS ]
  • 4
  • [ 886499-21-4 ]
  • 4-({4-bromo-6-[(trifluoromethyl)oxy]-1H-benzimidazol-2-yl}carbonyl)-1-(trans-4-[(1,1-dimethylethyl)(dimethyl)silyl]oxy}cyclohexyl)-2-piperazinone [ No CAS ]
  • 5
  • [ 886499-21-4 ]
  • 4-({4-bromo-1-methyl-6-[(trifluoromethyl)oxy]-1H-benzimidazol-2-yl}carbonyl)-1-(trans-4-[(1,1-dimethylethyl)(dimethyl)silyl]oxy}cyclohexyl)-2-piperazinone [ No CAS ]
  • 6
  • [ 886499-21-4 ]
  • 4-({4-bromo-1-methyl-6-[(trifluoromethyl)oxy]-1H-benzimidazol-2-yl}carbonyl)-1-(trans-4-hydroxycyclohexyl)-2-piperazinone [ No CAS ]
  • 7
  • [ 886499-21-4 ]
  • 4-({4-(3-fluorophenyl)-1-methyl-6-[(trifluoromethyl)oxy]-1H-benzimidazol-2-yl}carbonyl)-1-(trans-4-hydroxycyclohexyl)-2-piperazinone [ No CAS ]
  • 8
  • [ 886499-21-4 ]
  • C32H40F4N4O4Si [ No CAS ]
  • 9
  • [ 886499-21-4 ]
  • 4-({4-cyclopropyl-1-methyl-6-[(trifluoromethyl)oxy]-1H-benzimidazol-2-yl}carbonyl)-1-(trans-4-hydroxycyclohexyl)-2-piperazinone [ No CAS ]
  • 10
  • [ 886499-21-4 ]
  • C29H41F3N4O4Si [ No CAS ]
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