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[ CAS No. 17823-40-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 17823-40-4
Chemical Structure| 17823-40-4
Structure of 17823-40-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17823-40-4 ]

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Product Details of [ 17823-40-4 ]

CAS No. :17823-40-4 MDL No. :MFCD00075282
Formula : C7BrF4N Boiling Point : No data available
Linear Structure Formula :- InChI Key :STJZOKCIEOTPDV-UHFFFAOYSA-N
M.W : 253.98 Pubchem ID :620140
Synonyms :

Calculated chemistry of [ 17823-40-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.69
TPSA : 23.79 ?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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 4.56
Log Po/w (MLOGP) : 3.89
Log Po/w (SILICOS-IT) : 4.21
Consensus Log Po/w : 3.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0849 mg/ml ; 0.000334 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.332 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.46
Solubility : 0.00887 mg/ml ; 0.0000349 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.86

Safety of [ 17823-40-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 17823-40-4 ]

* 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 [ 17823-40-4 ]

[ 17823-40-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 56525-79-2 ]
  • [ 17823-40-4 ]
  • 4-bromo-2,3,5,6-tetra(3',6'-diphenylcarbazoyl)benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With sodium hydride; In tetrahydrofuran; at 0 - 60℃; for 15.5h; To a solution of 4-bromo-2,3,5,6-tetrafluorobenzonitrile (0.356 g, 1.4 mmol), 9H-3,6,-diphenylcarbazole (2.01 g, 6 mmol) in anhydrous THF (15 mL), was added sodium hydride (60percent in mineral oil, 0.28 g, 7 mmol) at 0 °C. The resulting mixture was stirred at 0 °C for 30 min, then 60 °C for 15 hours. Yellow precipitate formed, and diluted with THF (200 mL), washed with brine, dried over Na2So4, loaded on silica gel and purified by flash column using eluents of dichloromethane/hexane (30percent to 100percent). The desired fractions were collected, concentrated and filtrtation to give a yellow solid (Compound 23) (1.4 g, in 69percentyield).
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