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[ CAS No. 1175275-00-9 ] {[proInfo.proName]}

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Chemical Structure| 1175275-00-9
Chemical Structure| 1175275-00-9
Structure of 1175275-00-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1175275-00-9 ]

CAS No. :1175275-00-9 MDL No. :MFCD16659787
Formula : C15H25BN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WCTWBVYTYXBCRR-UHFFFAOYSA-N
M.W : 276.18 Pubchem ID :57345810
Synonyms :

Calculated chemistry of [ 1175275-00-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 81.89
TPSA : 36.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0977 mg/ml ; 0.000354 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.122 mg/ml ; 0.000443 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0994 mg/ml ; 0.00036 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.34

Safety of [ 1175275-00-9 ]

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

Application In Synthesis of [ 1175275-00-9 ]

* 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 [ 1175275-00-9 ]

[ 1175275-00-9 ] Synthesis Path-Downstream   1~5

  • 2
  • [ 1175275-00-9 ]
  • 5-bromo-3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine [ No CAS ]
  • 5-(1-cyclohexyl-1H-pyrazol-4-yl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In 1,4-dioxane; water; at 100.0℃;Inert atmosphere; Sealed tube; EXAMPLE 8 SYNTHESIS OF 5-(l-CYCL0HEXYL-lH-PYRAZ0L-4-YL)-3-(5-PHENYL-l,2,4-0XADiAZ0L-3- In a sealed tube, a mixture of 5-bromo-3-(5-phenyl-l,2,4-oxadiazol-3- yl)pyridin-2-amine (70.0 mg, 0.221 mmol), l-cyclohexyl-4-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)-lH-pyrazole (61.0 mg, 0.221 mmol) and cesium carbonate (145 mg, 0.442 mmol) in 1 ,4-dioxane/water (2.0 mL, 4:1) was degassed with nitrogen gas for 10 minutes, followed by the addition of tetrakis(triphenylphosphine)palladium (26.0 mg, 22.1 muetaiotaomicron). The mixture was degassed for another 10 minutes. The resulting mixture was sealed and heated at 100 C overnight. After cooled to ambient temperature, the reaction mixture was filtered through a celite cake, and washed with dichloromethane and methanol. The filtrate was concentrated and the residue was treated with dichloromethane/methanol, and filtered. The filtrate was concentrated and the residue was purified by column chromatography eluted with dichloromethane :methanol from 100:1 to 50:1 to afford the title compound as a white solid in 41% yield (35 mg). 1H NMR (400 MHz, CDC13): delta 8.52 (d, J= 2.4 Hz, 1H), 8.40 (d, J= 2.4 Hz, 1H), 8.28- 8.23 (m, 2H), 7.79 (s, 1H), 7.70 (s, 1H), 7.68-7.63 (m, 1H), 7.62-7.56 (m, 2H), 6.25- 6.10 (br s, 2H), 4.21-4.12 (m, 1H), 2.27-2.20 (m, 2H), 2.00-1.90 (m, 2H), 1.85-1.74 (m, 3H), 1.54-1.40 (m, 2H), 1.37-1.25 (m, 1H). MS (ES+): m/z 387.3 (M + 1), 409.4 (M + Na).
  • 3
  • [ 16156-56-2 ]
  • [ 1175275-00-9 ]
  • 4
  • [ 108-93-0 ]
  • [ 1175275-00-9 ]
  • 5
  • 4-bromo-1-cyclohexyl-1H-pyrazole [ No CAS ]
  • [ 73183-34-3 ]
  • [ 1175275-00-9 ]
YieldReaction ConditionsOperation in experiment
20% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In dimethyl sulfoxide; at 90.0℃; for 20.0h; 3. To a solution of 4-bromo-l -cyclohexyl- lH-pyrazole (1.13 g, 4.95 mmol) in dimethyl sulfoxide (10 mL) was added potassium acetate (1.47 g, 15 mmol), pinacol diboron (1.52 g, 6.00 mmol). The mixture was degassed for 10 min, followed by the addition of PdCl2(dppf) (0.300 g, 0.400 mmol). The mixture was degassed for another 10 min and heated at 90 C for 20 h, diluted with ethyl acetate (80 mL), washed with water (2 x 20 mL), brine (20 mL) and dried. The residue after removal of the solvents was purified by flash column chromatography eluted with 10% ethyl acetate in hexanes to afford l-cyclohexyl-4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)-lH- pyrazole as a white solid in 20% yield (0.265 g). 1H NMR (300 MHz, CDC13) delta 7.80 (s, 1H), 7.75 (s, 1H), 4.21-4.11 (m, 1H), 2.21-2.14 (m, 2H), 1.94-1.85 (m, 2H), 1.77-1.65 (m, 3H), 1.48-1.34 (m, 3H), 1.32 (s, 12H).
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