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[ CAS No. 1668-53-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1668-53-7
Chemical Structure| 1668-53-7
Structure of 1668-53-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1668-53-7 ]

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Product Details of [ 1668-53-7 ]

CAS No. :1668-53-7 MDL No. :MFCD16251125
Formula : C25H23N3O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FROCQMFXPIROOK-UHFFFAOYSA-N
M.W : 397.47 Pubchem ID :74276
Synonyms :

Calculated chemistry of [ 1668-53-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.16
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 120.04
TPSA : 79.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.07
Log Po/w (XLOGP3) : 5.71
Log Po/w (WLOGP) : 5.52
Log Po/w (MLOGP) : 3.68
Log Po/w (SILICOS-IT) : 6.03
Consensus Log Po/w : 5.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.3
Solubility : 0.000201 mg/ml ; 0.000000506 mol/l
Class : Poorly soluble
Log S (Ali) : -7.14
Solubility : 0.0000289 mg/ml ; 0.0000000727 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.15
Solubility : 0.000000279 mg/ml ; 0.0000000007 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.02

Safety of [ 1668-53-7 ]

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

Application In Synthesis of [ 1668-53-7 ]

* 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 [ 1668-53-7 ]

[ 1668-53-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 126-33-0 ]
  • [ 242143-64-2 ]
  • [ 108-46-3 ]
  • [ 1668-53-7 ]
YieldReaction ConditionsOperation in experiment
69% With hydrogenchloride;aluminium trichloride; In ethyl acetate; EXAMPLE 7 4,6-Bis-(2,4-dimethylphenyl)-2-(2,4-dihydroxyphenyl)-s-triazine To a 250 mL round-bottomed flask equipped with a magnetic stirrer, a condenser and a nitrogen atmosphere are added 6.00 g (0.0157 mol) of the product of Example 2, 2.08 g (0.0189 mol) of resorcinol, 2.09 g (0.0157 mol) of aluminum chloride and 6 mL of tetramethylene sulfone (<strong>[126-33-0]<strong>[126-33-0]sulfolan</strong>e</strong>). The mixture is stirred at 138 C. for six hours, 147 C. for seven hours, 160 C. for 10.5 hours and then allowed to cool to room temperature. A portion of 2N hydrochloric acid is added and the mixture is refluxed for two hours and then allowed to cool to room temperature. The solids formed are collected by vacuum filtration and then washed with portions of water and heptane. The crude solid is taken up in ethyl acetate and passed through a plug of silica gel. The solvent is removed under reduced pressure to give 5.25 g of crude product. The crude product is recrystallized from methanol to afford 4.29 g (69% yield) of the title compound as a yellow solid melting at 199-201 C.
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[ 1668-53-7 ]

Triazines

Chemical Structure| 106556-36-9

[ 106556-36-9 ]

2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-5-methoxyphenol

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