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[ CAS No. 571-55-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 571-55-1
Chemical Structure| 571-55-1
Structure of 571-55-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 571-55-1 ]

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Product Details of [ 571-55-1 ]

CAS No. :571-55-1 MDL No. :MFCD02677683
Formula : C9H11F3O4 Boiling Point : -
Linear Structure Formula :CH(OC2H5)CCO(OC2H5)COCF3 InChI Key :-
M.W : 240.18 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 571-55-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.56
Num. rotatable bonds : 7
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.66
TPSA : 52.6 ?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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 2.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.62 mg/ml ; 0.00674 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.377 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.83
Solubility : 3.59 mg/ml ; 0.0149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.73

Safety of [ 571-55-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 571-55-1 ]

* 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 [ 571-55-1 ]

[ 571-55-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7504-94-1 ]
  • [ 571-55-1 ]
  • [ 1246665-54-2 ]
YieldReaction ConditionsOperation in experiment
77% In 1,4-dioxane; ethanol; for 17.5h;Cooling with ice; Reflux; Stage 3Ethyl 1-pyrimidin-2-yl-5-trifluoromethyl-1H-pyrazole-4-carboxylate An amount of 6.5 g (27 mmol) of ethyl 2-[1-ethoxymethylidene]-4,4,4-trifluoro-3-oxobutyrate was dissolved in ethanol/dioxane and the solution was admixed with 2.99 g (27.1 mmol) of 2-hydrazinopyrimidine with ice-bath cooling. The mixture was stirred at RT for 16 hours and then heated at reflux for a further 1.5 hours, and then evaporated, and the residue was purified by chromatography (cyclohexane/acetone).Yield: 6.08 g (77% of theory) 1H-NMR (D6-DMSO) 1.3 (t, 3H), 4.35 (q, 2H), 7.85 (t, 1H), 8.4 (s, 1H), 9.1 (d, 2H)
  • 2
  • [ 13754-19-3 ]
  • [ 571-55-1 ]
  • [ 1619985-85-1 ]
  • [ 1619985-86-2 ]
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