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[ CAS No. 52988-34-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52988-34-8
Chemical Structure| 52988-34-8
Structure of 52988-34-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 52988-34-8 ]

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Product Citations

Product Details of [ 52988-34-8 ]

CAS No. :52988-34-8 MDL No. :MFCD01862517
Formula : C14H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JTTIGLYPLMYHAT-UHFFFAOYSA-N
M.W : 212.24 Pubchem ID :1394487
Synonyms :

Calculated chemistry of [ 52988-34-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.76
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) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.7
Consensus Log Po/w : 3.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0477 mg/ml ; 0.000225 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0508 mg/ml ; 0.000239 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.0
Solubility : 0.00214 mg/ml ; 0.0000101 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 52988-34-8 ]

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 [ 52988-34-8 ]

* 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 [ 52988-34-8 ]

[ 52988-34-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 104-92-7 ]
  • [ 128376-65-8 ]
  • [ 52988-34-8 ]
  • 2
  • [ 725-14-4 ]
  • [ 52988-34-8 ]
  • 4
  • [ 15862-94-9 ]
  • [ 52988-34-8 ]
  • 2-(4,5-dimethoxy-2-nitrophenyl)-1-(4'-methoxy[1,1'-biphenyl]-4-yl)ethanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% General procedure: To a glass vessel capable of being sealed with Teflon cap (for microwave vials) were added 1 and benzaldehyde derivative (3 equiv.). The vessel was capped and then, evacuated and backfilled with N2 (process repeated 3X). Anhydrous DMF (3.5mL/mmol) was introduced and the solution was vigorously stirred for 20min at-20C. TDAE was added slowly and the mixture was stirred for 1h. Then, the reaction was stirred at room temperature overnight. After LC-MS analysis clearly showed that the chloride had been totally consumed, the reaction was hydrolysed with distilled water. The mixture was then extracted with dichloromethane. The combined organic layers were washed with water and brine, dried over Na2SO4, filtered off and concentrated under reduced pressure to afford the corresponding crude product 3.
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