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[ CAS No. 808755-53-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 808755-53-5
Chemical Structure| 808755-53-5
Chemical Structure| 808755-53-5
Structure of 808755-53-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 808755-53-5 ]

CAS No. :808755-53-5 MDL No. :MFCD18414584
Formula : C9H6FNO Boiling Point : -
Linear Structure Formula :- InChI Key :WUAYWIYDQAWNFI-UHFFFAOYSA-N
M.W :163.15 Pubchem ID :67004978
Synonyms :

Calculated chemistry of [ 808755-53-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.72
TPSA : 33.12 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.603 mg/ml ; 0.0037 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 2.39 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0657 mg/ml ; 0.000403 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 808755-53-5 ]

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 [ 808755-53-5 ]

* 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 [ 808755-53-5 ]

[ 808755-53-5 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 13669-57-3 ]
  • [ 808755-53-5 ]
YieldReaction ConditionsOperation in experiment
To a stirred solution of <strong>[13669-57-3]3-bromo-6-hydroxyquinoline</strong> (0.67g) in drytetrahydrofuran (15ml) cooled to -78C under an atmosphere of nitrogen was addeddropwise a solution of n.butyl lithium (2.4ml, 2.5M solution in hexanes) such that thereaction was maintained below -72C. The orange suspension that was produced wasstirred at -78C and a solution of ./V-fluorobenzensulphonimide (0.97g) in tetrahydrofuran(10ml) was added dropwise maintaining the reaction below -68C during the addition.The red solution that formed was stirred, allowing the reaction to gradually reach ambienttemperature. The solution was treated with water then taken to pH 4-5 with aqueoushydrochloric acid. The emulsion that formed was extracted with ethyl acetate, separated and the organic phase was washed with brine, dried over magnesium sulphate andevaporated under reduced pressure. The residual gum was fractionated bychromatography (silica; hexane/ethyl acetate) to give an orange solid containing thedesired product.
  • 2
  • [ 426842-85-5 ]
  • [ 808755-53-5 ]
YieldReaction ConditionsOperation in experiment
With pyridine hydrochloride; at 200℃; for 3.0h;Neat (no solvent); Step 3; The product from Step 2 (0.45g) and pyridine hydrochloride (4.5g) were fused at 2000C for 3 hour under an atmosphere of nitrogen. The mixture was cooled to ambient temperature, diluted with water and extracted with ethyl acetate. The extract was dried over magnesium sulfate, filtered and evaporated under reduced pressure to give the required product as a pale brown solid. MH+ 164
  • 3
  • [ 7101-95-3 ]
  • [ 808755-53-5 ]
  • 4
  • [ 7101-96-4 ]
  • [ 808755-53-5 ]
  • 5
  • [ 808755-53-5 ]
  • 6-(3-fluoroquinolin-6-yl)-5-phenyl-1,2,4-triazin-3-amine [ No CAS ]
  • 6
  • [ 808755-53-5 ]
  • 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline [ No CAS ]
  • 7
  • [ 808755-53-5 ]
  • [ 358-23-6 ]
  • 3-fluoroquinolin-6-yl trifluoromethanesulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
58.7% With pyridine; In dichloromethane; at 0℃; for 2.0h; 3-Fluoroquinolin-6-ol 24a (489 mg, 3 mmol, prepared according to the known method disclosed in "Synlett, 2014, 25(6), 858-862") and pyridine (474 mg, 6 mmol) were dissolved in 10 mL of dichloromethane. The reaction solution was added dropwise with trifluoromethanesulfonic anhydride (0.55 mL, 3.3 mmol) at 0C, and stirred for 2 hours. The reaction solution was added with water, and extracted with dichloromethane (20 mL×3). The organic phases were combined, washed with saturated sodium chloride solution (20 mL), dried over anhydrous sodium sulfate, and filtrated. The filtrate was concentrated under reduced pressure, and the residue was purified by CombiFlash rapid preparation instrument with elution system B to obtain the title product 24b (520 mg), yield: 58.7%. MS m/z (ESI): 296.4 [M+1].
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