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[ CAS No. 391-77-5 ] {[proInfo.proName]}

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Chemical Structure| 391-77-5
Chemical Structure| 391-77-5
Structure of 391-77-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 391-77-5 ]

CAS No. :391-77-5 MDL No. :MFCD00278783
Formula : C9H5ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :CKTQPWIDUQGUGG-UHFFFAOYSA-N
M.W : 181.59 Pubchem ID :2736586
Synonyms :

Calculated chemistry of [ 391-77-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.71
TPSA : 12.89 ?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) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 2.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0687 mg/ml ; 0.000378 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.255 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.00461 mg/ml ; 0.0000254 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 391-77-5 ]

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

Application In Synthesis of [ 391-77-5 ]

* 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 [ 391-77-5 ]

[ 391-77-5 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 391-78-6 ]
  • [ 391-77-5 ]
YieldReaction ConditionsOperation in experiment
With trichlorophosphate; In dichloromethane; (b) 4-Chloro-6-fluoroquinoline A mixture of 52 g (0.319 mol) of <strong>[391-78-6]6-fluoro-4-hydroxyquinoline</strong> and 100 ml of phosphorus oxychloride was stirred and heated under reflux for 3 hr. The reaction mixture was concentrated in vacuo. A slurry of the residue in methylene chloride was poured into ice-water, and the mixture neutralized with 3N sodium hydroxide. The organic phase was separated, and the aqueous phase was extracted with 250 ml of methylene chloride twice. The organic phases were combined, washed with water, dired over sodium sulfate, and concentrated in vacuo. The residue was crystallized from hexane to give 27.95 g of product, mp 71°-74°.
  • 2
  • [ 343-10-2 ]
  • [ 391-77-5 ]
  • 3
  • [ 391-77-5 ]
  • [ 1166829-70-4 ]
  • ethyl 2-(4-(6-fluoroquinolin-4-yl)cyclohex-3-en-1-yl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 100℃; for 16h;Sealed tube; Inert atmosphere; Ethyl 2-(4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)cyclohex-3-en-l- yl)acetate (Intermediate 154E) (5 g, 17.00 mmol) was taken up in dioxane (28.3 ml) and water (7.08 ml). 4-Chloro-6-fluoroquinoline (2.57 g, 14.15 mmol) was added followed by K2C03 (5.87 g, 42.5 mmol). Mixture was bubble with nitrogen gas for 5 minutes before the addition of Pd(Ph3P)4 (0.327 g, 0.283 mmol). After addition, reaction was vacated and backfilled with N2 three times and then sealed (sealed vial parafilmed) and heated to 100 C for 16 hours. The reaction was concentrated in vacuo and purified directly via silica gel flash column chromatography to give Intermediate 154F (4.22 g, 13.47 mmol, 95% yield). LC-MS Anal. Calc'd for C19H20FNO2 313.15, found [M+H]+ 314.1 Tr = 0.75 min (Method A
95% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 100℃; for 16h;Inert atmosphere; Sealed tube; Ethyl 2-(4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)cyclohex-3-en-l- yl)acetate (WO 2016/073774, PCT/US 2015/059316 Intermediate 164E) (5 g, 17.00 mmol) was taken up in dioxane (28.3 ml) and water (7.08 ml). 4-chloro-6-fluoroquinoline (2.57 g, 14.15 mmol) was added followed by K2CO3 (5.87 g, 42.5 mmol). The reaction mixture was bubble with nitrogen gas for 5 minutes before the addition of Pd(Ph3P)4 (0.327 g, 0.283 mmol). After addition, reaction was vacated and backfilled with N2 three times and then sealed (sealed vial parafilmed) and heated to 100 C for 16 hours. The reaction was concentrated in vacuo and purified directly via silica gel flash column chromatography to give Intermediate 10A (4.22 g, 13.47 mmol, 95 % yield). LC-MS Anal. Calc'd for C19H20FNO2 313.15, found [M+H] 314.1 Tr = 0.75 min (Method A).
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 100℃; for 16h;Inert atmosphere; Sealed tube; Ethyl 2-(4-(4,4,5 ,5 -tetramethyl- 1,3 ,2-dioxaborolan-2-yl)cyclohex-3 -en-i - yl)acetate (Intermediate 164E) (5 g, 17.00 mmol) was taken up in dioxane (28.3 ml) and water (7.08 ml). 4-Chloro-6-fluoroquinoline (2.57 g, 14.15 mmol) was added followed by K2C03 (5.87 g, 42.5 mmol). Mixture was bubbled with nitrogen gas for 5 minutesbefore the addition of Pd(Ph3P)4 (0.327 g, 0.283 mmol). After the addition, the reaction was evacuated and backfilled with N2 three times and then sealed (sealed vial parafilmed) and heated to 100 C for 16 hours. The reaction was concentrated in vacuo and purified directly via silica gel flash colunm chromatography to give Intermediate 164F (4.22 g,13.47 mmol, 95% yield). LC-MS Anal. Calc’d for C,9H20FN02 313.15, found [M+H]314.1 T = 0.75 mm (Method A).
  • 4
  • [ 391-77-5 ]
  • [ 271-73-8 ]
  • 6-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-1-yl)quinolone [ No CAS ]
  • 5
  • [ 198211-38-0 ]
  • [ 391-77-5 ]
  • tert-butyl (3-(6-fluoroquinolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
22% With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 - 60℃; To a solution of <strong>[198211-38-0]tert-butyl 3-azabicyclo[3.1.0]hexan-6-ylcarbamate</strong> (300 mg, 1.51 mmol) in DMF (7.566 mL) were added DIEA (529 mu, 3.03 mmol) and 4-chloro-6-fluoroquinoline (330 mg, 1.82 mmol) and the resulting mixture was stirred at RT for 3 days. Then the reaction mixture was heated to 60 C and stirred for 18 h. The reaction mixture was diluted with EtOAc (50 mL) and washed with H20 (50 mL). The layers were separated, and the organic layer was washed with sat. NaCl (50 mL), dried over Na2S04, filtered, and concentrated and purified via silica gel chromatography (0 - 10% MeOH in DCM) to give tert-butyl (3-(6- fluoroquinolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)carbamate (115 mg, 0.35 mmol, 22 % yield) as a yellow solid. MS(ES+) C19H22FN3O2 requires: 343, found: 344 [M+H]+.
  • 6
  • [ 391-77-5 ]
  • [ 25602-68-0 ]
  • 8-(6-fluoroquinolin-4-yl)-8-azabicyclo[3.2.1]oct-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
26% With copper(l) iodide; In dimethyl sulfoxide; at 100℃; for 6h;Inert atmosphere; Under nitrogen protection,To <strong>[25602-68-0]nortropinone hydrochloride</strong> (1.6 g, 9.9 mmol),4-chloro-6-fluoroquinoline (1.8 g, 9.9 mmol) and TEA (2.0 g, 20.0 mmol)GuI (0.2 g, 1.0 mol) was added to a 20 mL DMSO solution.After the addition, the reaction mixture was stirred at 100 ° C for 6 h under nitrogen.The reaction system was poured into 200 mL of water.Extract with EA (10 mL x 3). The organic phase is washed with saturated brine.The anhydrous Na2SO4 was sufficiently dried and concentrated under reduced pressure.Column chromatography with residue (PE: EA = 2:1)Purification yielded 0.7 g (yield: 26percent) of the title compound.It is a yellow solid.
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