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[ CAS No. 158938-08-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 158938-08-0
Chemical Structure| 158938-08-0
Structure of 158938-08-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 158938-08-0 ]

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Product Details of [ 158938-08-0 ]

CAS No. :158938-08-0 MDL No. :MFCD17019206
Formula : C24H24O3 Boiling Point : -
Linear Structure Formula :- InChI Key :APIUMVXKBCYBSC-UHFFFAOYSA-N
M.W : 360.45 Pubchem ID :9798987
Synonyms :

Calculated chemistry of [ 158938-08-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.21
Num. rotatable bonds : 8
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 109.99
TPSA : 46.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.85
Log Po/w (XLOGP3) : 7.36
Log Po/w (WLOGP) : 6.29
Log Po/w (MLOGP) : 4.89
Log Po/w (SILICOS-IT) : 6.1
Consensus Log Po/w : 5.7

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -6.68
Solubility : 0.0000758 mg/ml ; 0.00000021 mol/l
Class : Poorly soluble
Log S (Ali) : -8.17
Solubility : 0.00000246 mg/ml ; 0.0000000068 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.51
Solubility : 0.00000113 mg/ml ; 0.0000000031 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.52

Safety of [ 158938-08-0 ]

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 [ 158938-08-0 ]

* 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 [ 158938-08-0 ]

[ 158938-08-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 158937-25-8 ]
  • [ 619-58-9 ]
  • [ 158938-08-0 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; for 18h;Heating / reflux; 25 g (0,088 mol) 4'-n-Pentoxy[1,1']biphenyl-4-boronsaeure und 21,8 g (0,088 mol) 4-lodbenzoesaeure werden unter Inertgasatmosphaere in einer Mischung aus 270 ml Ethanol, 750 ml Toluol und 132 ml einer 2M Sodaloesung suspendiert, mit 5,08 g (4,4 mmol) Tetrakis(triphenylphosphin)palladium versetzt und im Anschluss daran 18 Stunden unter Rueckfluss erhitzt. Die grau-braune Mischung wird abgekuehlt, angesaeuert und mit Ethylacetat extrahiert. Die organische Phase wird mit Wasser und gesaettigter Kochsalzloesung gewaschen, getrocknet (Natriumsulfat) und ueber Celite filtriert. Nach Entfernen der Loesungsmittel erhaelt man 1,2 g eines Feststoffes, der nach HPLC-Analyse (Vergleich mit Referenzsubstanz) jedoch keinerlei 4"-n-Pentoxy[1,1':4',1"]terphenyl-4-carbonsaeure enthaelt. Eine Bildung von 4-n-Pentoxy[1,1':4',1"]terphenyl-4-carbonsaeure hat auf dem in WO 94/25050 angegebenen Syntheseweg offensichtlich nicht stattgefunden.
  • 2
  • [ 158937-25-8 ]
  • [ 158938-08-0 ]
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