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[ CAS No. 34486-06-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 34486-06-1
Chemical Structure| 34486-06-1
Chemical Structure| 34486-06-1
Structure of 34486-06-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34486-06-1 ]

CAS No. :34486-06-1 MDL No. :MFCD08061317
Formula : C6H4F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :XXRUAAOADAPPII-UHFFFAOYSA-N
M.W : 163.10 Pubchem ID :10154195
Synonyms :

Calculated chemistry of [ 34486-06-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.26
TPSA : 33.12 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.834 mg/ml ; 0.00511 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.41 mg/ml ; 0.00866 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.77 mg/ml ; 0.00472 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 34486-06-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H301-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 34486-06-1 ]

* 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 [ 34486-06-1 ]
  • Downstream synthetic route of [ 34486-06-1 ]

[ 34486-06-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 39890-95-4 ]
  • [ 34486-06-1 ]
YieldReaction ConditionsOperation in experiment
80.8% With potassium hydroxide In <i>tert</i>-butyl alcohol at 70℃; for 8 h; (3), 1500 g of t-butanol, 140 g of potassium hydroxide and 2-chloro-6-trifluoromethylpyridine prepared in step (2) were added to a 3 L reaction flask, and the temperature was raised to 70 ° C,Insulation reaction 8 hours,After completion of the reaction, tert-butanol was removed under reduced pressure, 550 g of ethyl acetate and 550 g of water were added and stirred,The organic layer was washed with 370 g of saturated brine, dried over 100 g of anhydrous sodium sulfate, and the ethyl acetate was removed by steaming To give crude 172.4 g;(4), the crude product prepared in step (3) was added to 150 g of ethyl acetate, heated to 70 ° C, stirred and dissolved, and 1200 g of petroleum ether was added dropwise,After the addition of petroleum ether, the mixture was cooled to 2 ° C, solid crystals were precipitated, and the solid was filtered. The solid was washed with 50 g of petroleum ether and dried at 70 ° C,To obtain 131.2 g of 2-hydroxy-6-trifluoromethylpyridine as a pale yellow solid powder in a yield of 80.8percent.
Reference: [1] Patent: CN106866512, 2017, A, . Location in patent: Paragraph 0014
[2] Patent: US5973159, 1999, A,
[3] Patent: CN107759513, 2018, A, . Location in patent: Paragraph 0017
  • 2
  • [ 39890-95-4 ]
  • [ 34486-06-1 ]
YieldReaction ConditionsOperation in experiment
97% With hydrogenchloride In water EXAMPLE 8
This Example illustrates the preparation of 2-hydroxy-6-trifluoromethylpyridine by reacting a 95:5 mixture of 2-fluoro-6-trifluoromethylpyridine and 2-chloro-6-trifluoromethylpyridine with aqueous potassium hydroxide at 115-130° C. Potassium hydroxide flake (95percent, 25.9 g, 2.22 mole equivalents) and water (24.6 g, 6.84 mole equivalents) were charged to a 250 ml round bottomed flask fitted with a condenser, agitator and (contents thermometer.
The contents were stirred to give a solution and heated to 130° C. (reflux).
A mixture of 2-fluoro-6-trifluoromethylpyridine (99.2percent, 31.6 g, 0.95 mole equivalents) and 2-chloro-6-trifluoromethylpyridine (100percent, 1.8 g, 0.05 mole equivalents) was add d dropwise over 1 hour maintaining a gentle reflux (115-120° C.).
When the addition was complete the reaction mixture was held for 4 hours at 115° C. (reflux).
The reaction mixture was cooled to 50° C. and water (79 g) added.
Hydrochloric acid (approximately 27.4 g, 36percent strength) was then added dropwise over 30 minutes maintaining a temperature of 50° C. to give a pH of 5.
The resulting slurry was stirred for a further 10 minutes at 50° C. and then cooled to 0-5° C. and the pH readjusted to 5.
The slurry was held for a further 30 minutes at 0-5° C.
The product was filtered and displacement washed with water (37 g).
The title product was then dried under vacuum at 40° C.:
isolated dry weight 31.7 g, yield 97percent (assuming a product strength of 100percent).
Reference: [1] Patent: US6143899, 2000, A,
[2] Patent: US6143899, 2000, A,
  • 3
  • [ 7664-93-9 ]
  • [ 39890-95-4 ]
  • [ 34486-06-1 ]
Reference: [1] Patent: US5973159, 1999, A,
  • 4
  • [ 34486-06-1 ]
  • [ 117519-08-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1996, vol. 33, # 2, p. 287 - 293
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