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[ CAS No. 1126522-69-7 ] {[proInfo.proName]}

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Chemical Structure| 1126522-69-7
Chemical Structure| 1126522-69-7
Structure of 1126522-69-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1126522-69-7 ]

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Product Details of [ 1126522-69-7 ]

CAS No. :1126522-69-7 MDL No. :MFCD16621140
Formula : C24H24BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UBASCOPZFCGGAV-UHFFFAOYSA-N
M.W : 369.26 Pubchem ID :57415695
Synonyms :

Calculated chemistry of [ 1126522-69-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 19
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 117.26
TPSA : 23.39 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.98
Log Po/w (WLOGP) : 5.08
Log Po/w (MLOGP) : 3.92
Log Po/w (SILICOS-IT) : 3.97
Consensus Log Po/w : 3.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.27
Solubility : 0.0002 mg/ml ; 0.000000541 mol/l
Class : Poorly soluble
Log S (Ali) : -6.25
Solubility : 0.000209 mg/ml ; 0.000000565 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.2
Solubility : 0.00000235 mg/ml ; 0.0000000064 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.28

Safety of [ 1126522-69-7 ]

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

Application In Synthesis of [ 1126522-69-7 ]

* 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 [ 1126522-69-7 ]

[ 1126522-69-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 657408-07-6 ]
  • potassium phosphate [ No CAS ]
  • [ 1592-95-6 ]
  • [ 5408-56-0 ]
  • [ 1060735-14-9 ]
  • [ 1126522-69-7 ]
  • [ 865-48-5 ]
  • [ 1150-62-5 ]
YieldReaction ConditionsOperation in experiment
With N2;tris-(dibenzylideneacetone)dipalladium(0); Pd2(dba)3; In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; hexane; dichloromethane; toluene; A mixture of 9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (12 g, 32.5 mmol), 3-bromo-9H-carbazole (6.66 g, 27.1 mmol), and potassium phosphate (34.5 g, 162 mmol) in 500 mL of toluene and 50 mL of H2O was bubbled with N2 for 20 min. Dicyclohexyl(2',6'-dimethoxybiphenyl-2-yl)phosphine (0.445 g, 1.083 mmol) and Pd2(dba)3 (0.248 g, 0.271 mmol) were then added, and the mixture was heated to reflux under N2 for 5 h. TLC indicated the reaction was done. The reaction was extracted with dichloromethane and washed with brine and dried with magnesium sulfate. The solution was heated up to boil. Hexane was added. The dichloromethane was boiled off and hexanes volume reached about 1200 mL. Precipitate formed during boiling off dichloromethane. The solution was cooled to room temperature and stirred overnight. The precipitate was filtered and dissolved in THF and ran a short silica gel plug. After dried under vacuum at 60 C., 9.6 g (87%) of product was obtained. Synthesis of Compound 1. A mixture of <strong>[5408-56-0]2-iododibenzo[b,d]furan</strong> (2.59 g, 8.81 mmol), 9-phenyl-9H,9'H-3,3'-bicarbazole (3 g. 7.34 mmol), and sodium t-butoxide (1.764 g, 18.36 mmol) in 200 mL of xylene was bubbled with N2 for 20 min. Dicyclohexyl(2',6'-dimethoxybiphenyl-2-yl)phosphine (0.121 g, 0.294 mmol) and Pd2(dba)3 (0.067 g, 0.073 mmol) were then added, and the mixture was heated to reflux under N2 for 24 h. The mixture was cooled and filtered through Celite. After solvent evaporation, the residue was coated on Celite and purified by column chromatography 3.7 g of product was obtained after column.
  • 2
  • [ 160199-05-3 ]
  • [ 1126522-69-7 ]
  • C28H16ClN3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; for 6.0h;Reflux; Inert atmosphere; 2000 mL round bottom flask 25.0 g intermediate A ( 98.5 mmol ) , phenyl-3 - Boro Nick ester - carbazole 40.01 g (108.35 mmol, dealer : Beijing Green Technology Guardee) , potassium carbonate 34.04 g (246.26 mmol), Pd ( PPh3) 4(Tetrakis (triphenylphosphine)? Palladium (0)) 5.7 g (4.93 mmol) and 1,4- dioxane 600 mL , placed in 300 mL waterGave was then heated to reflux for 6 hours in a nitrogen stream . Inflicting a mixture obtained therefrom in 1500 mL of methanolAfter filtration over a solid crystallized , it was dissolved in monochlorobenzene , and filtered through a silica gel / Celite , an appropriate amount of an organic solventAfter removal , by re-crystallization with methanol to give the intermediate 16 - A ( 31.85 g , yield 70% ) .
  • 3
  • [ 1126522-69-7 ]
  • [ 57103-20-5 ]
  • [ 1141757-83-6 ]
YieldReaction ConditionsOperation in experiment
60.9% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; water; toluene; for 5h;Reflux; Inert atmosphere; Synthesis Example 1 Synthesis of H1-1 compound: 1.6 g of 3,6-dibromo-9-phenyl-9oxazole, 2.4 g of 9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9Eta-carbazole under a nitrogen atmosphere ,0.23 g of tetrakis(triphenylphosphine)palladium, 6 ml of 2M aqueous potassium carbonate solution,20 ml of toluene and 5 ml of ethanol were placed in a reaction vessel, and then heated and stirred at reflux temperature for 5 hours.After cooling to 40 C, the insoluble material was removed by filtration, and the filtrate was concentrated under reduced pressure to give a crude product.The crude product was purified by recrystallization (solvent: toluene/methanol) and dried.1.76 g (yield: 60.9%) of 3,6-bis(9'-phenyl-9Eta-carbazol-3-yl)-9-phenyl-9H-carbazole (Compound H1-1) is obtained as a brownish white powder.
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