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[ CAS No. 19575-07-6 ] {[proInfo.proName]}

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Chemical Structure| 19575-07-6
Chemical Structure| 19575-07-6
Structure of 19575-07-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19575-07-6 ]

CAS No. :19575-07-6 MDL No. :MFCD00160630
Formula : C11H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CILJSZLWPHTUIP-UHFFFAOYSA-N
M.W : 187.20 Pubchem ID :421738
Synonyms :

Calculated chemistry of [ 19575-07-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.02
TPSA : 39.19 ?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) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.135 mg/ml ; 0.000721 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.106 mg/ml ; 0.000564 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0312 mg/ml ; 0.000167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 19575-07-6 ]

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

Application In Synthesis of [ 19575-07-6 ]

* 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.

  • Downstream synthetic route of [ 19575-07-6 ]

[ 19575-07-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 19575-07-6 ]
  • [ 5760-20-3 ]
  • 2
  • [ 19575-07-6 ]
  • [ 5451-55-8 ]
  • methyl 4-(4-tert-butylcyclohexyl)quinoline-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
21% With ammonium peroxodisulfate; sulfuric acid; silver nitrate; In water; acetonitrile; at 70 - 80℃; for 0.5h; General procedure: A freshly prepared solution of ammonium persulfate (3 mmol) in water (5 mL) was added drop wise to a mixture of methyl 2-quinolinecarboxylate (2, 1 mmol), silver nitrate (0.6 mmol) and cycloalkylcarboxylic acid (3 mmol) in 10% H2SO4 (4 mL) during 15 min at 70-80 C. The heating source was then removed and the reaction proceeded with evolution of carbon dioxide. After another 15 min, pouring the mixture onto a crushed ice terminated reaction. The resulting mixture was made alkaline with 25% NH4OH solution, and extracted with ethyl acetate (3×50 mL). The combined extract was washed with brine (2×10mL) and dried over Na2SO4. The solvent was removed under reduced pressure to afford oil, which on chromatography over silica gel using EtOAc/hexanes (20:80) afforded 3-10.
  • 3
  • [ 19575-07-6 ]
  • [ 5451-55-8 ]
  • 4-(4-tert-butylcyclohexyl)quinoline-2-carbohydrazide [ No CAS ]
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