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[ CAS No. 162046-61-9 ] {[proInfo.proName]}

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Chemical Structure| 162046-61-9
Chemical Structure| 162046-61-9
Structure of 162046-61-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 162046-61-9 ]

CAS No. :162046-61-9 MDL No. :MFCD00052330
Formula : C8H4ClF3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KSHPWYXAJJCUMJ-UHFFFAOYSA-N
M.W : 224.56 Pubchem ID :2777241
Synonyms :

Calculated chemistry of [ 162046-61-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.31
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 3.78
Log Po/w (WLOGP) : 4.22
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.93
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0415 mg/ml ; 0.000185 mol/l
Class : Soluble
Log S (Ali) : -4.03
Solubility : 0.0212 mg/ml ; 0.0000942 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0569 mg/ml ; 0.000254 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.68

Safety of [ 162046-61-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 162046-61-9 ]

* 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 [ 162046-61-9 ]

[ 162046-61-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 75-77-4 ]
  • [ 15118-60-2 ]
  • [ 162046-61-9 ]
  • C21H24F3NO4Si [ No CAS ]
  • 2
  • [ 1979-29-9 ]
  • [ 162046-61-9 ]
YieldReaction ConditionsOperation in experiment
100% With thionyl chloride; for 2h;Reflux; General procedure: A mixture of various carboxylic acids (1.0mmol), an excess of thionyl chrolide (5mL) was refluxed for 2h and concentrated in vacuo to give corresponding acyl chloride (quant).
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; for 4.5h; To a stirring solution of <strong>[1979-29-9]2-trifluoromethoxybenzoic acid</strong> (3.6 g, 17.5 mmol, Avocado) in dry CH2Cl2 (150 mL) with DMF (0.5 mL) was added a 2M solution of oxalyl chloride in CH2Cl2 (17.5 mL) dropwise over 30 nin. The reaction was stirred for 4 h and then conc. in vacuo to a white solid. The solid was dissolved in CH2Cl2 (150 mL) and reacted with diethylamine (3.2 g, 43.8 mmol, Aldrich) the reaction was stirred for 16 h and then conc. in vacuo to a yellow solid. The solid was purified by radial chromatography (SiO2, 1:5, EtOAc:hexanes) to yield 4.3 grams (94%) of the product as a colorless oil. MS (ESI) 262 (M+H)
With thionyl chloride;Reflux; General procedure: A mixture of benzoic acid 8 (10 mmol) in sulfinyl dichloride (SOCl2, 20-50 mmol) was stirred under reflux condition for 3-8 h, and then the solvent was removed under reduced pressure to afford crude chlorides 9. Ammonium thiocyanate (15 mmol) and PEG-400 (0.18 g) were added to the solution of benzoyl chloride 9 (10 mmol) in dichloromethane (25 mL). The mixture was stirred at room temperature for 1 h. Then the precipitate was filtered off, the filtrate containing compounds 10 was collected to be used in next step directly.
  • 3
  • [ 613678-03-8 ]
  • [ 162046-61-9 ]
  • 2-trifluoromethoxy-N-[6-(1-methyl-piperidin-4-ylcarbonyl)-pyridin-2-yl]-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% In 1,4-dioxane for 3h; Heating / reflux; 10 Combine 2-amino-6- (l-methylpiperidin-4-ylcarbonyl) pyridine (0.18 g, 0.84 mmol), 2-trifluoromethoxybenzoyl chloride (0.23 g, 1.0 mmol) and 1,4-Dioxane (5 mL). Stir and heat the mixture at reflux. After 3 hr., cool the reaction mixture to ambient temperature. Load on an SCX column (10 g), wash with methanol, and elute with 2M ammonia/methanol. Concentrate the eluent to obtain the free base of the title compound (0.26 g, 76%). Dissolve the free base in methanol (10 mL) and treat with ammonium chloride (0.032 g). Concentrate and dry under vacuum to obtain the title compound. HRMS Obs. m/z 408.1517, Calc. m/z 408.1535 ; m. p. 155-160°C.
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