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[ CAS No. 13296-04-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13296-04-3
Chemical Structure| 13296-04-3
Structure of 13296-04-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13296-04-3 ]

CAS No. :13296-04-3 MDL No. :MFCD00970053
Formula : C11H10N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GKVYVZSNXXTOMQ-UHFFFAOYSA-N
M.W : 170.21 Pubchem ID :1512654
Synonyms :

Calculated chemistry of [ 13296-04-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.08
TPSA : 38.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.328 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.76 mg/ml ; 0.00446 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0113 mg/ml ; 0.0000665 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 13296-04-3 ]

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

Application In Synthesis of [ 13296-04-3 ]

* 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 [ 13296-04-3 ]

[ 13296-04-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 131818-17-2 ]
  • [ 13296-04-3 ]
  • 2
  • [ 214360-60-8 ]
  • [ 13296-04-3 ]
  • 3
  • [ 13296-04-3 ]
  • [ 53554-29-3 ]
  • ethyl 4-hydroxy-2-((4-(pyridin-4-yl)phenyl)amino)pyrimidine-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
76.0% In ethanol; for 24h;Reflux; Sealed tube; General procedure: To a Radley reaction carousel tube, add 1 equivalent 1, 1.1 equivalents of the amine, a stir bar, and 5 mL 95% ethanol. Reflux while stirring for 24 hours. After cooling to room temperature the resulting precipitate was collected by vacuum filtration, washing with 10 mL deionized water and 5 mL chloroform.
  • 4
  • [ 13296-04-3 ]
  • [ 70395-35-6 ]
  • 2-chloro-2-fluoro-N-[4-(pyridin-4-yl)phenyl]acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine; In dichloromethane; ethyl acetate; at 0 - 20℃; for 1.0h; General procedure: To a stirred solution of 5-amino-1-naphthol (126 mg, 0.792 mmol) and <strong>[70395-35-6]sodium chlorofluoroacetate</strong> (159 mg,1.18 mmol) in dichloromethane (8 mL) was added T3P (50 wt%solution in AcOEt, 701 μL, 1.18 mmol) and N,N-diisopropylethylamine(DIPEA) (273 μL, 1.57 mmol) at 0C. Afterstirred at ambient temperature for 1 h, the reaction mixturewas diluted with water and extracted thrice with CHCl3. Thecombined organic layers were washed with brine, dried overNa2SO4, filtered and concentrated in vacuo. The residue waspurified by flash column chromatography on silica gel (hexane/AcOEt = 3 : 1) to afford the title compound (37.2 mg, 18% yield) as a pale purple solid.
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