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[ CAS No. 1024598-06-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1024598-06-8
Chemical Structure| 1024598-06-8
Structure of 1024598-06-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1024598-06-8 ]

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Product Details of [ 1024598-06-8 ]

CAS No. :1024598-06-8 MDL No. :MFCD22581305
Formula : C24H16N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IENOQUQIVSMWGP-UHFFFAOYSA-N
M.W : 332.40 Pubchem ID :59365871
Synonyms :

Calculated chemistry of [ 1024598-06-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 26
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 110.14
TPSA : 20.72 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.4
Log Po/w (XLOGP3) : 6.46
Log Po/w (WLOGP) : 6.42
Log Po/w (MLOGP) : 5.02
Log Po/w (SILICOS-IT) : 5.58
Consensus Log Po/w : 5.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.64
Solubility : 0.0000753 mg/ml ; 0.000000227 mol/l
Class : Poorly soluble
Log S (Ali) : -6.69
Solubility : 0.0000679 mg/ml ; 0.000000204 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.18
Solubility : 0.000000218 mg/ml ; 0.0000000007 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 1024598-06-8 ]

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

Application In Synthesis of [ 1024598-06-8 ]

* 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 [ 1024598-06-8 ]

[ 1024598-06-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1024598-06-8 ]
  • [ 171408-84-7 ]
  • C49H29BrN2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% With tri-tert-butyl phosphine; palladium diacetate; sodium t-butanolate; In toluene; for 12h;Inert atmosphere; Reflux; 250mL reaction flask, <strong>[171408-84-7]2,7-dibromo-9,9'-spirobi[fluorene]</strong> 10.0g (21.09mmol), 11-phenyl-11,12-dihydroindolo[2,3-a]carbazole 7.71g (23.19mmol), palladium (II) acetate, 47mg (0.21mmol), tree tert-butylphosphine (50percent) 0.2mL (0.42mmol), sodium tert-butoxy 3.04g (31.63mmol) In a nitrogen stream, and and the mixture was stirred under reflux for 12 hours in 100mL of toluene. After completion of the reaction slowly cooled to room temperature and then the reaction solution was poured into a saturated aqueous ammonium chloride solution and extracted with ethyl acetate. The filtered organic layer is separated, dried over anhydrous magnesium sulfate. The filtrate was concentrated under reduced pressure to give the separated purified by column chromatography intermediate compound as a white solid [1-1] 7.2g (47percent).
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