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[ CAS No. 785762-99-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 785762-99-4
Chemical Structure| 785762-99-4
Chemical Structure| 785762-99-4
Structure of 785762-99-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 785762-99-4 ]

CAS No. :785762-99-4 MDL No. :MFCD09924927
Formula : C8H6F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SWGQZRJBHQWQTL-UHFFFAOYSA-N
M.W : 205.13 Pubchem ID :21201304
Synonyms :

Calculated chemistry of [ 785762-99-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.78
TPSA : 50.19 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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.01
Solubility : 2.02 mg/ml ; 0.00987 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 2.69 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.413 mg/ml ; 0.00201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 785762-99-4 ]

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 [ 785762-99-4 ]

* 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 [ 785762-99-4 ]

[ 785762-99-4 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 944915-75-7 ]
  • [ 785762-99-4 ]
  • [ 1191255-34-1 ]
  • 2
  • tert-butyl 2-[5-(trifluoromethyl)-2-pyridyl]acetate [ No CAS ]
  • [ 785762-99-4 ]
  • 3
  • [ 50488-42-1 ]
  • [ 785762-99-4 ]
  • 4
  • 2-<2-(5-trifluoromethylpyridyl)>-malonic acid diethyl ester [ No CAS ]
  • [ 785762-99-4 ]
YieldReaction ConditionsOperation in experiment
23 g With sodium hydroxide; In water; at 20 - 55℃; for 1.0h; (2) Add 21.6 sodium hydroxide (0.54 mol, 1.3 eq) to a 1 L three-necked flask. 630 ml of water (10 v / w), start stirring. After the solid was dissolved, it was allowed to reach room temperature, and 63 g of product 2 crude product was added to the reaction system. The temperature was raised to 55 C, and TLC was taken every 1 h. After the reaction of the starting materials, the reaction was stopped and lowered to room temperature.Insoluble reddish brown solid was removed by filtration and adjusted with concentrated hydrochloric acid in an ice water bathAt a pH of about 2, a large amount of light yellow solid is precipitated and stirred for half an hour.The filter cake is washed two to three times with ice water and drained to wetProduct. HNMR/HPLC detected impurities. The solid was dissolved in 1.1 NaOH aqueous solution, and the solid insoluble matter was removed by filtration, and the aqueous phase was DCM. Extract once and filter to obtain a clear reddish brown liquid. Adjust pH=3 with dilute hydrochloric acid,A large amount of light yellow solid was precipitated, suction filtered, and dried in a fume hood to obtain 23 g of product. Nuclear magnetic data is as follows
  • 5
  • [ 785762-99-4 ]
  • sodium (5-trifluoromethyl-pyridin-2-yl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
90.7% With sodium hydroxide; In water; at 25℃; for 0.5h; (3) To a 250 ml single-mouth bottle, 3.5 g (0.094 mol, 1.0 eq) of sodium hydroxide and 18 ml of water (1 v/w) were added, and the mixture was stirred and dissolved. compound 785762-99-4 18 g (0.094 mol, 1.0 eq) was added to the system and the mixture was dissolved. After stirring at 25 C for 0.5 h, the reaction solution was concentrated. A pale yellow solid powder was obtained in a yield of 90.7%. The nuclear magnetic data is as follows:
  • 6
  • [ 785762-99-4 ]
  • potassium (5-trifluoromethyl-pyridin-2-yl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With potassium hydroxide; In water; at 40℃; for 1.0h; (6) To a 250 ml single-mouth bottle, 15.8 g (0.282 mol, 1.0 eq) of potassium hydroxide was added.Water 54 ml (1 v / w), stir and dissolve. Compound 785762-99-4 54g (0.282 mol, 1.0 eq) was added to the system and stirred to dissolve. After stirring at 40 C for 1 h, the reaction solution was concentrated. A pale yellow solid powder of 61 g was obtained in a yield of 89%. The nuclear magnetic data is as follows:
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