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[ CAS No. 1186404-60-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1186404-60-3
Chemical Structure| 1186404-60-3
Chemical Structure| 1186404-60-3
Structure of 1186404-60-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1186404-60-3 ]

CAS No. :1186404-60-3 MDL No. :MFCD03094972
Formula : C9H5ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :VLLFFZSKKBGBRG-UHFFFAOYSA-N
M.W : 219.59 Pubchem ID :10632688
Synonyms :

Calculated chemistry of [ 1186404-60-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.31
TPSA : 15.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 4.99
Log Po/w (MLOGP) : 3.16
Log Po/w (SILICOS-IT) : 4.11
Consensus Log Po/w : 3.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0307 mg/ml ; 0.00014 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.0582 mg/ml ; 0.000265 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.79
Solubility : 0.00354 mg/ml ; 0.0000161 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.54

Safety of [ 1186404-60-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1186404-60-3 ]

* 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.

  • Downstream synthetic route of [ 1186404-60-3 ]

[ 1186404-60-3 ] Synthesis Path-Downstream   1~11

  • 6
  • [ 67-64-1 ]
  • [ 1186404-60-3 ]
  • [ 2326464-74-6 ]
YieldReaction ConditionsOperation in experiment
89% With triethylsilane; trichloroacetic acid In toluene at 70 - 90℃; for 2.5h; 249 Intermediate 249A: 5-chloro-3-isopropyl-6-(trifluoromethyl)-1H-indole A 250 ml round bottom flask was charged with triethylsilane (2.18 ml, 13.66 mmol), trichloroacetic acid (1.12 g, 6.83 mmol) and toluene (10 mL). The solution was heated to 70 °C. Next, a solution of 5-chloro-6-(trifluoromethyl)-1H-indole (1.000 g, 4.55 mmol) and acetone (0.401 mL, 5.46 mmol) in toluene (20 mL) was added drop-wise via an addition funnel. The resulting brown solution was heated at 90 °C for 2.5 hours. The solution was cooled to 10 °C. The reaction was quenched with 2 M potassium phosphate solution. The mixture was diluted with diethyl ether. The organic layer was separated, dried and concentrated under vacuum to get crude compound. The crude was purified using silica gel chromatography (ISCO 40 g column) eluting with 0-40% ethyl acetate in hexanes over a run time of 15 minutes to afford 5-chloro-3-isopropyl-6- (trifluoromethyl)-1H-indole (1.063 g, 4.06 mmol, 89% yield) as an oil. LCMS retention time 3.16 min [Method F1].
With triethylsilane; trichloroacetic acid In toluene at 70℃; for 1.5h;
  • 7
  • [ 1186404-60-3 ]
  • [ 2326456-83-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: triethylsilane; trichloroacetic acid / toluene / 2.5 h / 70 - 90 °C 2: potassium phosphate; chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II) / tetrahydrofuran; water / 1 h / 50 °C / Reflux; Inert atmosphere 3: palladium 10% on activated carbon; hydrogen / ethyl acetate / 20 °C / Inert atmosphere 4: N-Bromosuccinimide / dichloromethane / 0.28 h / 0 - 20 °C 5: potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / tetrahydrofuran / 1 h / 65 °C / Inert atmosphere 6: hydrogenchloride / 1,4-dioxane; dichloromethane / 1 h / 20 °C / Inert atmosphere
  • 8
  • [ 1186404-60-3 ]
  • [ 2326464-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylsilane; trichloroacetic acid / toluene / 2.5 h / 70 - 90 °C 2: potassium phosphate; chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II) / tetrahydrofuran; water / 1 h / 50 °C / Reflux; Inert atmosphere
  • 9
  • [ 1186404-60-3 ]
  • [ 2326464-77-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylsilane; trichloroacetic acid / toluene / 2.5 h / 70 - 90 °C 2: potassium phosphate; chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II) / tetrahydrofuran; water / 1 h / 50 °C / Reflux; Inert atmosphere 3: palladium 10% on activated carbon; hydrogen / ethyl acetate / 20 °C / Inert atmosphere
  • 10
  • [ 1186404-60-3 ]
  • [ 2326464-78-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylsilane; trichloroacetic acid / toluene / 2.5 h / 70 - 90 °C 2: potassium phosphate; chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II) / tetrahydrofuran; water / 1 h / 50 °C / Reflux; Inert atmosphere 3: palladium 10% on activated carbon; hydrogen / ethyl acetate / 20 °C / Inert atmosphere 4: N-Bromosuccinimide / dichloromethane / 0.28 h / 0 - 20 °C
  • 11
  • [ 1186404-60-3 ]
  • [ 2326464-79-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: triethylsilane; trichloroacetic acid / toluene / 2.5 h / 70 - 90 °C 2: potassium phosphate; chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II) / tetrahydrofuran; water / 1 h / 50 °C / Reflux; Inert atmosphere 3: palladium 10% on activated carbon; hydrogen / ethyl acetate / 20 °C / Inert atmosphere 4: N-Bromosuccinimide / dichloromethane / 0.28 h / 0 - 20 °C 5: potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / tetrahydrofuran / 1 h / 65 °C / Inert atmosphere
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