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[ CAS No. 119895-68-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 119895-68-0
Chemical Structure| 119895-68-0
Structure of 119895-68-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 119895-68-0 ]

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Product Details of [ 119895-68-0 ]

CAS No. :119895-68-0 MDL No. :MFCD00792419
Formula : C8H4F2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NIBFJPXGNVPNHK-UHFFFAOYSA-N
M.W : 186.11 Pubchem ID :2736970
Synonyms :

Calculated chemistry of [ 119895-68-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.03
TPSA : 35.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
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) : 1.78
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.574 mg/ml ; 0.00309 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.848 mg/ml ; 0.00455 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.42 mg/ml ; 0.00225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 119895-68-0 ]

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

Application In Synthesis of [ 119895-68-0 ]

* 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 [ 119895-68-0 ]

[ 119895-68-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1583-59-1 ]
  • [ 68-12-2 ]
  • [ 119895-68-0 ]
  • 2
  • [ 151-50-8 ]
  • [ 69816-37-1 ]
  • [ 119895-68-0 ]
  • [ 1174186-33-4 ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20 - 50℃; for 28h; 2,6-Diamino-3-(2,2-difluorobenzodioxol-4-yl)pyrazine [C E N -89]; Step i; 2-[Cyano-(2,2-difluorobenzodioxol-4-yl)methyl]amino}acetamidine hydrobromide; Aminoacetamidine dihydrobromide (1.14 g, 4.9 mmol) was added in portions to a solution of 4-formyl-2,2-difluorobenzodioxole (1.0 g, 5.4 mmol) in methanol (25 ml). Potassium cyanide (0.32 g, 4.9 mmol) was then added in a single portion and the mixture was stirred at room temperature for 4h and then at 50 0C for 24 h. The mixture was cooled and the solvent removed in vacuo. The residue was slurried in ethyl acetate (25 ml) and water (14 ml) and the tan solid removed by filtration and dried. Yield 0.40 g
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