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[ CAS No. 721-04-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 721-04-0
Chemical Structure| 721-04-0
Structure of 721-04-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 721-04-0 ]

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Product Details of [ 721-04-0 ]

CAS No. :721-04-0 MDL No. :MFCD00156689
Formula : C14H12O2 Boiling Point : -
Linear Structure Formula :C6H5COCH2OC6H5 InChI Key :KRSXGTAVHIDVPM-UHFFFAOYSA-N
M.W : 212.24 Pubchem ID :222171
Synonyms :

Calculated chemistry of [ 721-04-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.65
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 2.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.151 mg/ml ; 0.000711 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.264 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.01
Solubility : 0.00205 mg/ml ; 0.00000966 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 721-04-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 721-04-0 ]

* 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 [ 721-04-0 ]

[ 721-04-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 721-04-0 ]
  • [ 42182-27-4 ]
  • 3-phenoxy-2-phenyl-7-cyanoimidazo[1,2-a]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With copper(l) iodide; oxygen; In 1,2-dichloro-ethane; at 100℃; for 16h; Take a clean 8mL sealed micro-reaction bottle, add a small magnet, dry, add<strong>[42182-27-4]2-aminoisonicotinonitrile</strong> (71.5 mg, 0.6 mmol),2-phenoxyacetophenone (42.5 mg, 0.2 mmol),Cuprous iodide (0.01 mmol),1,2-dichloroethane (1.0 mL),After heating at 100 ° C for 16 hours under oxygen,The reaction mixture was isolated by column chromatography to give the title compound (42.0 mg, yield 67percent).
  • 2
  • [ 721-04-0 ]
  • [ 1597-32-6 ]
  • 5-fluoro-3-phenoxy-2-phenylimidazo[1,2-a]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With iodine; In 1,2-dichloro-ethane; at 100℃; for 0.5h; General procedure: A dried glass reaction tube equipped with a magnetic stir bar was charged with 1 (106 mg, 0.5 mmol), 2 or 4 (141.2 mg, or 207 mg,1.5 mmol), I2 (254 mg, 1 mmol) in DCE (10 mL); stirred at 100 C for30 min. The solvent was evaporated under vacuum, and washed with saturated sodium thiosulfate solution, water, brine. The organic layer was dried over anhydrous Na2SO4, filtered, and concentrated to give the crude product, which was purified through flash column chromatography (ethyl acetate in petroleum ether) to give the desired product.
  • 3
  • [ 721-04-0 ]
  • [ 1597-32-6 ]
  • 6-fluoro-3-phenoxy-2-phenylimidazo[1,2-a]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With iodine; In 1,2-dichloro-ethane; at 100℃; for 0.5h; General procedure: A dried glass reaction tube equipped with a magnetic stir bar was charged with 1 (106 mg, 0.5 mmol), 2 or 4 (141.2 mg, or 207 mg,1.5 mmol), I2 (254 mg, 1 mmol) in DCE (10 mL); stirred at 100 C for30 min. The solvent was evaporated under vacuum, and washed with saturated sodium thiosulfate solution, water, brine. The organic layer was dried over anhydrous Na2SO4, filtered, and concentrated to give the crude product, which was purified through flash column chromatography (ethyl acetate in petroleum ether) to give the desired product.
  • 4
  • [ 721-04-0 ]
  • [ 1575-37-7 ]
  • [ 1741-50-0 ]
  • [ 4887-88-1 ]
  • [ 108-95-2 ]
YieldReaction ConditionsOperation in experiment
With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In 2-methoxy-ethanol; at 120℃; for 24.0h;Sealed tube; Put 0.1mmol oxidized lignin model substrate 1 in a 10mL pressure tube, add 0.01mmol HNO3, 1mL DMSO and 0.2mmol o-phenylenediamine 2,After tightening the cap, heat the resulting reaction solution (the concentration of oxidized lignin in the reaction solution is 0.1 mmol/mL) in an oil bath at 100C for 12 hours,The decomposition reaction is carried out. After the reaction is completed, the obtained product is taken out and the solvent is drained and separated by a column to obtain two nitrogen-containing heterocyclic products.
  • 5
  • [ 721-04-0 ]
  • [ 1741-50-0 ]
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