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[ CAS No. 34486-22-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 34486-22-1
Chemical Structure| 34486-22-1
Chemical Structure| 34486-22-1
Structure of 34486-22-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34486-22-1 ]

CAS No. :34486-22-1 MDL No. :MFCD12828259
Formula : C6H4ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :MXOHYUGYDQGRGI-UHFFFAOYSA-N
M.W : 196.56 Pubchem ID :14277712
Synonyms :

Calculated chemistry of [ 34486-22-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.65
TPSA : 38.91 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.436 mg/ml ; 0.00222 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.628 mg/ml ; 0.00319 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.132 mg/ml ; 0.000673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 34486-22-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 34486-22-1 ]

* 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.

  • Downstream synthetic route of [ 34486-22-1 ]

[ 34486-22-1 ] Synthesis Path-Downstream   1~7

  • 2
  • [ 34486-22-1 ]
  • N-[2-(3,3-difluoroazetidin-1-yl)-6-(trifluoromethyl)-4-pyridyl]acetamide [ No CAS ]
  • 3
  • [ 34486-22-1 ]
  • 2-(3,3-difluoroazetidin-1-yl)-6-(trifluoromethyl)pyridin-4-amine [ No CAS ]
  • 4
  • [ 34486-22-1 ]
  • [ 75-36-5 ]
  • N-[2-chloro-6-(trifluoromethyl)-4-pyridyl]acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; trimethylamine; In dichloromethane; at 0 - 20℃; for 20.0h; Acetyl chloride (0.20 mL, 2.79 mmol, 1.1 equiv) is added to N-[2-chloro-6-(trifluoromethyl)-4- pyridyl]acetamide (500 mg, 2.54 mmol, 1.0 equiv), dimethylaminopyridine (31 mg, 0.254 mmol, 0.1 equiv) and trimethylamine (0.39 mL, 2.79 mmol, 1.1 equiv) at 0C in dry DCM (6 mL, 0.4 M). The resulting mixture is stirred at room temperature for 20 h. The mixture is diluted with DCM and water. The organic phase is washed with saturated NaHCOs solution and filtered through a phase separator and concentrated under vacuum to afford the desired compound. LCMS: MW (calcd): 239; m/z MW (obsd): 239 (M+H).
  • 5
  • [ 1589-49-7 ]
  • [ 34486-22-1 ]
  • 2-(3-methoxypropoxy)-6-(trifluoromethyl)pyridin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% To sodium hydride (approximately 240.0 mg of 60 %w/w, 6.000 mmol) was added a 1,4-dioxane (20 mL) solution of 3-methoxypropan-l-ol (approximately 540.7 mg, 6.000 mmol). The reaction mixture was stirred at room temperature for 1 hour. To the reaction mixture was added 2-chloro-6-(trifluoromethyl)pyridin-4-amine (393.1 mg, 2 mmol) and the reaction mixture was stirred at 110 C overnight. To the reaction mixture was added ethyl acetate and brine. The aqueous phase pH was adjusted to greater than 12 with 2M sodium hydroxide and the organic phase was extracted with ethyl acetate several times. The organic phases were combined and dried over magnesium sulfate, filtered and concentrated to dryness under reduced pressure. The product was purified by silica gel chromatography (80 g column; 40% ethyl acetate/heptane) to afford 2-(3-methoxypropoxy)-6-(trifluoromethyl)pyridin-4-amine (340 mg, 68%). MR (400 MHz, CDCh) delta 6.58 (d, J = 1.8 Hz, 1H), 6.04 (d, J = 1.8 Hz, 1H), 4.38 (t, J = 6.4 Hz, 2H), 3.55 (t, J = 6.4 Hz, 2H), 3.37 (s, 3H), 2.04 (p, J = 6.4 Hz, 2H) ppm. ESI-MS m/z calc. 250.09291, found 0.71 (M+l)+; Retention time: 251.1 minutes.
  • 6
  • [ 34486-22-1 ]
  • N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-(3-methoxypropoxy)-6-(trifluoromethyl)pyridin-4-amine [ No CAS ]
  • 7
  • [ 680-05-7 ]
  • [ 34486-22-1 ]
  • N-(2-chloro-6-(trifluoromethyl)pyridin-4-yl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
20% With n-butyllithium In tetrahydrofuran 3 Example 3: Preparation of N-(2-chloro-6-(trifluoromethyl)pyridin-4-yl)-2,3,3,3-tetrafluoro-2- (trifluoromethyl)propanamide (GMR092) General procedure: [211] Prepared using General Procedure Method B from 2.5M nBuLi (1.65 mL, 4.11 mmol), 2- chloro-6-(trifluoromethyl)pyridin-4-amine (1.5 g, 7.48 mmol), THF (37.4 mL), and methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate (0.9 g, 3.74 mmol). Automated flash chromatography yielded the product as a clear oil (287.6 mg, 20% yield). 1H NMR (500 MHz, Chloroform-d) d 9.59 (s, 1H), 8.05 (d, 4J = 1.8 Hz, 1H), 7.99 (d, 4J = 1.8 Hz, 1H).13C NMR (126 MHz, Chloroform-d) d 156.47 (d, 2J = 19.7 Hz), 153.41, 149.38 (q, 2J = 36.2 Hz), 146.14, 120.34 (q, 1J = 274.5 Hz), 117.15, 115.20 (qd, 1J = 287.7, 2J = 26.5 Hz), 110.54 (q, 3J = 3.1 Hz), 88.53 (dhept, 1J = 221.7, 2J = 32.8 Hz).
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