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[ CAS No. 115315-95-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 115315-95-2
Chemical Structure| 115315-95-2
Chemical Structure| 115315-95-2
Structure of 115315-95-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 115315-95-2 ]

CAS No. :115315-95-2 MDL No. :MFCD16584325
Formula : C12H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 216.24 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 115315-95-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.65
TPSA : 44.12 Ų

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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.236 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.211 mg/ml ; 0.000978 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0832 mg/ml ; 0.000385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 115315-95-2 ]

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

Application In Synthesis of [ 115315-95-2 ]

* 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 [ 115315-95-2 ]

[ 115315-95-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 100-52-7 ]
  • [ 115315-95-2 ]
  • [ 2250046-76-3 ]
YieldReaction ConditionsOperation in experiment
57% With tert.-butylhydroperoxide; palladium(II) trifluoroacetate In 1,2-dichloro-ethane at 90℃; for 12h; Inert atmosphere; General procedure for 3 General procedure: A mixture of substrate 1 (0.3 mmol), benzaldehyde 2a (63.7 mg, 0.6 mmol), Pd(TFA)2 (10.0 mg,10 mol%), TBHP (67.6 mg, 2.5 equiv) in DCE (2.0 mL) was charged in a glass sealed-tube and stirred under N2 atmosphere at 90 0C for 12 h. Upon completion of the reaction, saturated brine (15 mL) and dichloromethane (15 mL) were added to the mixture, then the aqueous layer was extracted with dichloromethane (15 mL × 2). The combined organic layer was dried over anhydrous MgSO4. Finally, the solution was concentrated in vacuo to provide a crude product, which was further purified via a column chromatography on silica gel (eluents: petroleum ether/ethyl acetate =10:1) to supply the product 3.
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