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[ CAS No. 63010-71-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 63010-71-9
Chemical Structure| 63010-71-9
Structure of 63010-71-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 63010-71-9 ]

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Product Details of [ 63010-71-9 ]

CAS No. :63010-71-9 MDL No. :MFCD00272395
Formula : C9H6FNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :HTELWJVKZKSAQI-UHFFFAOYSA-N
M.W : 163.15 Pubchem ID :2737334
Synonyms :

Calculated chemistry of [ 63010-71-9 ]      Expand+

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 ?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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.16 mg/ml ; 0.0071 mol/l
Class : Soluble
Log S (Ali) : -1.37
Solubility : 7.0 mg/ml ; 0.0429 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 : 1.33

Safety of [ 63010-71-9 ]

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 [ 63010-71-9 ]

* 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 [ 63010-71-9 ]

[ 63010-71-9 ] Synthesis Path-Downstream   1~11

  • 2
  • [ 63010-71-9 ]
  • [ 63010-72-0 ]
  • 3
  • [ 369395-32-4 ]
  • [ 63010-71-9 ]
  • 4
  • [ 63010-71-9 ]
  • <i>N</i>,<i>N</i>-diethyl-<i>N</i>'-(8-fluoro-quinolin-4-yl)-propane-1,3-diamine [ No CAS ]
  • 5
  • [ 63010-71-9 ]
  • [ 358-23-6 ]
  • 8-fluoroquinolin-4-yl trifluoromethanesulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With triethylamine; In dichloromethane; at 0 - 20℃;Inert atmosphere; To a solution of <strong>[63010-71-9]8-fluoroquinolin-4-ol</strong> (20 g, 122 mmol) in DCM (100 mL) and Et3N (25 g, 122.6 mmol) was slowly dropwised Tf2O (42g, 147 mmol) at 0 under N2. The mixture was stirred overnight at r.t. The mixture was quenched by H2O (30 mL) and extracted with DCM (100 mL 3). The organic layer was dried over with Na2SO4, filtered and concentrated to give crude product which was further purified by column chromatography, eluting with EA: PE=1: 10 to give the product (16.1 g, 45%). [M+H] +=296. To a solution of <strong>[63010-71-9]8-fluoroquinolin-4-ol</strong> (20 g, 123 mmoL) in DCM (200 mL) was added DIPEA (24 g, 185 mmol) at room temperature, followed by addition of trifluoromethanesulfonic anhydride (52 g, 185 mmol) drop wise at 0 and the mixture was stirred for 1 hour. Saturated aqueous of NaHCO3was added and extracted with DCM (100 mL×3) , combined the organic layer and the organic layer was evaporated under reduced pressure to give crude product, which was further purified by column chromatography (PE: EA=10: 1) to give product as an oil (24 g in 66%yield) .1H NMR (400 MHz, DMSO-d6) deltaH9.15 (d, J= 4.8 Hz, 1H) , 7.93 (dd, J= 1.2 Hz, J = 4.8 Hz, 1H) , 7.82-7.88 (m, 3H) , MS (ESI) m/e [M+1]+=295.9.
  • 6
  • [ 63010-71-9 ]
  • 8-fluoro-4-hydroxy-3-hydroxymethylquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With formaldehyd; In sodium hydroxide; (a) 8-Fluoro-4-hydroxyquinoline was reacted with formaldehyde in aqueous sodium hydroxide to give the novel compound 8-fluoro-4-hydroxy-3-hydroxymethylquinoline, m.p. 176-178 (from dichloromethane).
  • 8
  • [ 63010-71-9 ]
  • [ 350-30-1 ]
  • [ 1033810-03-5 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 16.0h; 2-Chloro-1-fluoro-4-nitrobenzene (2.15 g) and <strong>[63010-71-9]8-fluoroquinolin-4-ol</strong> (2.0 g) were dissolved in N,N-dimethylformamide (12 mL). Potassium carbonate (2.54 g) was added, and the mixture was stirred at room temperature for 16 hr. The mixture was partitioned between ethyl acetate (100 mL) and water (80 mL), and the organic layer was dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The residue was separated and purified by silica gel column chromatography (hexane:ethyl acetate=90:10?20:80) to give the title compound (3.27 g) as a white powder. 1H-NMR (DMSO-d6) delta: 6.96 (1H, d, J= 5.0 Hz), 7.60-7.80 (3H, m), 8.00-8.10 (1H, m), 8.30-8.40 (1H, m), 8.61 (1H, d, J= 3.0 Hz), 8.83 (1H, d, J= 5.0 Hz)
  • 9
  • [ 63010-71-9 ]
  • trans-{4-[(8-fluoroquinolin-4-yl)oxy]cyclohexyl}methylamine [ No CAS ]
  • 10
  • [ 63010-71-9 ]
  • N-({trans-4-[(8-fluoroquinolin-4-yl)oxy]cyclohexyl}methyl)-4-fluorobenzamide [ No CAS ]
  • 11
  • [ 63010-71-9 ]
  • N-({trans-4-[(8-fluoroquinolin-4-yl)oxy]cyclohexyl}methyl)-3-methylisoxazole-4-carboxamide [ No CAS ]
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