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[ CAS No. 108166-03-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 108166-03-6
Chemical Structure| 108166-03-6
Chemical Structure| 108166-03-6
Structure of 108166-03-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108166-03-6 ]

CAS No. :108166-03-6 MDL No. :MFCD08060502
Formula : C11H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :WAPQHBBEWPVBTO-UHFFFAOYSA-N
M.W : 171.20 Pubchem ID :7537486
Synonyms :

Calculated chemistry of [ 108166-03-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.1
TPSA : 29.96 Ų

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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.345 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.843 mg/ml ; 0.00492 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0159 mg/ml ; 0.0000931 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 108166-03-6 ]

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 [ 108166-03-6 ]

* 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.

  • Upstream synthesis route of [ 108166-03-6 ]
  • Downstream synthetic route of [ 108166-03-6 ]

[ 108166-03-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 556-18-3 ]
  • [ 64-17-5 ]
  • [ 108166-03-6 ]
YieldReaction ConditionsOperation in experiment
75% at 150℃; for 30 h; Green chemistry Accurately weigh 0.005mmol (l. Lmg) of the transition metal, add 10mL has been put into the magnetic stirrer Young's reaction tube, The oxygen reaction was carried out in the Young's reaction tube, and the reaction was carried out under oxygen conditions. The syringe was applied to the Young's reaction tube0.04 mmol of co-catalyst I, 0.08 mmol of co-catalyst II, 0.2 mmol of 4-formylanilide and 1 ml of anhydrous BAlcohol, the Young's reaction tube was placed on a magnetic stirrer and stirred at 150 ° C for 30 h. After completion of the reaction, the pH of the reaction solution was adjustedFor the neutral, the reaction solution for post-processing, 2-methyl-6-formyl quinoline pure product, the yield of 75percent.
Reference: [1] Patent: CN106543078, 2017, A, . Location in patent: Paragraph 0099; 0100
  • 2
  • [ 877-42-9 ]
  • [ 68-12-2 ]
  • [ 108166-03-6 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 21, p. 5420 - 5423
  • 3
  • [ 1128-62-7 ]
  • [ 108166-03-6 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 22, p. 17060 - 17063
  • 4
  • [ 108166-03-6 ]
  • [ 635-80-3 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 21, p. 5420 - 5423
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