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[ CAS No. 51997-51-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 51997-51-4
Chemical Structure| 51997-51-4
Structure of 51997-51-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 51997-51-4 ]

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Product Details of [ 51997-51-4 ]

CAS No. :51997-51-4 MDL No. :MFCD03411884
Formula : C15H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SVWKIGRDISDRLO-UHFFFAOYSA-N
M.W : 239.27 Pubchem ID :5020710
Synonyms :
Chemical Name :4-Glycidyloxycarbazole

Calculated chemistry of [ 51997-51-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.88
TPSA : 37.55 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.88
Solubility : 0.0313 mg/ml ; 0.000131 mol/l
Class : Soluble
Log S (Ali) : -4.0
Solubility : 0.0238 mg/ml ; 0.0000994 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.17
Solubility : 0.00161 mg/ml ; 0.00000673 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.45

Safety of [ 51997-51-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P201-P202-P261-P264-P272-P280-P302+P352-P305+P351+P338-P308+P313-P333+P313-P337+P313-P363-P405-P501 UN#:N/A
Hazard Statements:H317-H319-H341 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51997-51-4 ]

* 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 [ 51997-51-4 ]

[ 51997-51-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 108-91-8 ]
  • [ 51997-51-4 ]
  • [ 467469-54-1 ]
  • 2
  • [ 107-10-8 ]
  • [ 51997-51-4 ]
  • [ 1070705-55-3 ]
  • 3
  • [ 110-58-7 ]
  • [ 51997-51-4 ]
  • [ 1070705-59-7 ]
  • 4
  • [ 371-40-4 ]
  • [ 51997-51-4 ]
  • [ 1070705-45-1 ]
YieldReaction ConditionsOperation in experiment
80% In ethanol; for 24h;Reflux; 5a (239 mg, 1 mmol), and 4-fluoroaniline (134 mg, 1.2 mmol)were added to ethanol and the resulting heterogeneous solutionwas reuxed for 24 h. The mixture was cooled to room temperatureand ltered through a pad of celite and the ltrate was concen-trated under reduced pressure. The residue was puried by ashchromatography on silica-gel with 20% ethyl acetate in hexane.Yielding 80% compound 10a (348 mg) as a white solid. Compounds10b-g were synthesized following the procedure of preparation10a.
  • 9
  • [ 100-46-9 ]
  • [ 51997-51-4 ]
  • [ 934370-86-2 ]
YieldReaction ConditionsOperation in experiment
98.7% In water; at 60℃; for 10h;Product distribution / selectivity; Example l(a); To a four neck R.B.flask 5.6gm benzyl amine and 25 ml water, 5.0gm of 4-(2,3-epoxy- propoxy) carbazole were added .The reaction mass was heated to about 600C and maintained for 10 hours. The mixture containing solid was filtered, washed with water and dried. Weight of the product obtained was 7.2 gm. (Yield 98.7 %.)
> 97.79% at 40℃; for 1h; The reaction substrate and the product qualitative and quantitative detection method and operation were the same as those of Example 1,The procedure for changing the molar ratio of the reactants and the operating parameters is as follows:The compound III was first added to the kettle,The temperature was raised to a reaction temperature of 40 C,Stir the reaction,The compound II was added to the kettle to carry out the reaction,The molar ratio of control reactants II and III was 1: 5,Reaction 1h, product I from the bottom of the reactor release,Addition of petroleum ether was dissolved by heating,And cooled to 0 recrystallized at 18h,The resulting yield of product I is greater than 97.79%,Chemical purity of greater than 98.41%.
  • 10
  • [ 74-89-5 ]
  • [ 51997-51-4 ]
  • [ 934371-42-3 ]
YieldReaction ConditionsOperation in experiment
80% To a solution of 4-(2,3-Epoxypropoxy)carbazole (1 g, 4.18 mmol) in THF (10 mL) cooled to 0 0C was added LiClO4 (0.445 g, 4.18 mmol) followed by 11 % w/w of methylamine in THF (12 ml, 41.8 mmol) and the reaction mixture was stirred at room temperature for 12 hours. To the reaction mixture 30 mL of saturated NH4Cl was added and was stirred for 5 minutes, then the solution was extracted with dichloromethane (100 mL), washed with water and brine solution. The organic layer was dried over anhydrous Na2SO4 and concentrated to afford (0.9 g, 80 %) of the crude compound as pale yellow colored paste.
With lithium perchlorate; In tetrahydrofuran; at 0 - 20℃; for 12h; Step 1: Preparation of 1-(9H-carbazol-4-yloxy)-3-(methylamino)propan-2-ol To a solution of 4-(2,3-Epoxypropoxy)carbazole (1 g, 4.18 mmol) in THF (10 mL) cooled to 0 C. was added LiClO4 (0.445 g, 4.18 mmol) followed by 11% w/w of methylamine in THF (12 ml, 41.8 mmol) and the reaction mixture was stirred at room temperature for 12 hours. To the reaction mixture 30 mL of saturated NH4Cl was added and was stirred for 5 minutes, then the solution was extracted with dichloromethane (100 mL), washed with water and brine solution. The organic layer was dried over anhydrous Na2SO4 and concentrated to afford (0.9 g, 80%) of the crude compound as pale yellow colored paste.
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