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[ CAS No. 360-95-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 360-95-2
Chemical Structure| 360-95-2
Structure of 360-95-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 360-95-2 ]

CAS No. :360-95-2 MDL No. :MFCD00465461
Formula : C6H8F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UTPCRKXZUFAUIB-UHFFFAOYSA-N
M.W : 183.13 Pubchem ID :544636
Synonyms :
Chemical Name :2,2,2-Trifluoro-1-morpholinoethanone

Calculated chemistry of [ 360-95-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.13
TPSA : 29.54 ?2

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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.14
Solubility : 13.3 mg/ml ; 0.0725 mol/l
Class : Very soluble
Log S (Ali) : -0.66
Solubility : 40.1 mg/ml ; 0.219 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.9
Solubility : 23.0 mg/ml ; 0.126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 360-95-2 ]

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 [ 360-95-2 ]

* 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 [ 360-95-2 ]

[ 360-95-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 360-95-2 ]
  • [ 65854-91-3 ]
  • [ 181190-33-0 ]
YieldReaction ConditionsOperation in experiment
Step A3: To a solution of N-(4-chloro-phenyl)-2,2-dimethyl-propionamide (product of Step A2) (14.2 mmol, 3 g) in dry THF (15 ml) under argon atmosphere, 22 ml of a 1.6 M solution of n-butyl lithium in hexanes was added at -50 C. The reaction mixture was left standing for 2 hours at 0 C. during which time a white precipitate formed. The mixture was cooled to -40 C. and solution of 2,2,2-trifluoro-1-morpholin-4-yl-ethanone (product of Step A1) (17 mmol, 3.2 g) in 10 ml of THF was added dropwise. After stirring for 1 hour at this temperature, the reaction mixture was quenched with saturated aqueous solution of ammonium chloride. The mixture was extracted with dichloromethane (2×50 ml), the organic layer was dried over anhydrous sodium sulfate, and evaporated under reduced pressure. The crude residue was used for the next step without further purification. The residue was dissolved in dioxane and 80 ml of 3 N HCl was added. The solution was refluxed for 12 hours. After cooling to room temperature, the solution was treated with ammonia and 1 N solution of sodium hydroxide and extracted with DCM. The organic layer was dried over anhydrous sodium sulfate, evaporated to yield a crude product. Purification was performed on silica gel via flash chromatography to obtain 1-(2-amino-5-chloro-phenyl)-2,2,2-trifluoro-ethanone as a yellow solid in good yield (2.6 g, 82% yield). 1H NMR (400 MHz, CDCl3): delta7.72 (m, 1H), 7.35 (m, 1H), 6.71 (d, J=9.1 Hz, 1H), 6.51 (broad s, 2H). 19F NMR (376 MHz, CDCl3): delta-69.8. 13C NMR (100 MHz, CDCl3): delta180.3 (q), 151.5, 136.9, 130.1, 130.0, 120.9, 119.0, 116.7 (q, JC-F=291.4 Hz), 111.4.
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