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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   1~4

  • 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.
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