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[ CAS No. 825-56-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 825-56-9
Chemical Structure| 825-56-9
Structure of 825-56-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 825-56-9 ]

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Product Details of [ 825-56-9 ]

CAS No. :825-56-9 MDL No. :MFCD00491613
Formula : C8H6N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZEOMRHKTIYBETG-UHFFFAOYSA-N
M.W : 146.15 Pubchem ID :13217
Synonyms :

Calculated chemistry of [ 825-56-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.73
TPSA : 38.92 ?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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.831 mg/ml ; 0.00568 mol/l
Class : Soluble
Log S (Ali) : -1.73
Solubility : 2.73 mg/ml ; 0.0187 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0636 mg/ml ; 0.000436 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 825-56-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 825-56-9 ]

* 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 [ 825-56-9 ]

[ 825-56-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 825-56-9 ]
  • [ 157869-15-3 ]
  • [ 1354644-46-4 ]
  • 2
  • [ 825-56-9 ]
  • [ 5216-17-1 ]
  • [ 1446317-83-4 ]
  • 3
  • [ 825-56-9 ]
  • [ 103962-05-6 ]
  • 2-phenyl-5-(4-trifluoromethoxyphenylseleno)-1,3,4-oxadiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% With selenium; copper diacetate; potassium carbonate; In N,N-dimethyl-formamide; at 140℃; for 24h;Inert atmosphere; in room temperature,4-Trifluoromethoxyiodobenzene (1.2 mmol, 3 equiv),Elemental selenium (1.2 mmol, 3 equiv),5-phenyl-1,3,4-oxadiazole (0.4 mmol, 1 equiv),Cu (OAc) 2 (0.04 mmol),Potassium carbonate (1.2 mmol, 3 equiv) was added to the reaction tube,Then filled with nitrogen, and replaced three times, in the nitrogen reaction environment,Then, 2 mL of DMF was added to the reaction solvent and stirred at 140 C for 24 h.After the reaction was monitored by thin layer chromatography, the reaction mixture was cooled,Then diluted with ethyl acetate, and the diluted solution was transferred to a separatory funnel,Extracted with saturated brine, separated from the aqueous phase and organic phase, and then extracted with ethyl acetate 3 times,The organic phases were combined, 5 g of anhydrous sodium sulfate was added,Wash the filter cake with 5 mL of ethyl acetate each time 3 times, then spin off the solvent,The product was isolated by column chromatography (eluent: petroleum ether: ether = 98: 2)The product was a yellow solid in 57% yield and 88 mg of product.
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