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[ CAS No. 24410-59-1 ] {[proInfo.proName]}

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Chemical Structure| 24410-59-1
Chemical Structure| 24410-59-1
Structure of 24410-59-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 24410-59-1 ]

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Product Details of [ 24410-59-1 ]

CAS No. :24410-59-1 MDL No. :MFCD08236757
Formula : C8H5FO Boiling Point : No data available
Linear Structure Formula :- InChI Key :FTVHMXRCGNWCOL-UHFFFAOYSA-N
M.W : 136.12 Pubchem ID :11788322
Synonyms :

Calculated chemistry of [ 24410-59-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.17
TPSA : 13.14 ?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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.179 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.61 mg/ml ; 0.00448 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0398 mg/ml ; 0.000292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 24410-59-1 ]

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 [ 24410-59-1 ]

* 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 [ 24410-59-1 ]

[ 24410-59-1 ] Synthesis Path-Downstream   1~14

  • 2
  • [ 59769-37-8 ]
  • [ 24410-59-1 ]
YieldReaction ConditionsOperation in experiment
67% With tin-exchanged H-b zeolite (Sn-b); for 1.5h;Reflux; General procedure: A 25 mL round-bottomed flask was charged with 2-aryloxyacetaldehyde diethyl acetals (1 mmol), Sn-b (0.1 g), andtrifluorotoluene (10 mL). The mixture was stirred under refluxingcondition and monitored by GC. Upon completion, the mixture wascooled to room temperature, and the catalyst Sn-b was filtrate off.The filter cake was washed with trifluorotoluene (10 mL3). Thecombined filtratewas concentrated under vacuum. The residuewaspurified by flash column chromatography on SiO2 (petroleumether/ethyl acetate) to afford the desired 2,3-unsubstituted benzo[b]furans.
45% With PPA; In benzene; for 2.5h;Heating / reflux; To a mixture of benzene (200 ml) containing polyphosphoric acid (7.9 g, 0.035 mol) was added 2-(4-fluoro-phenoxy)-acetaldehyde diethyl acetal (8 g, 0.035 mol). The mixture was stirred vigorously while being heated to reflux for 2.5 hours. The reaction mixture was cooled to room temperature and decanted from the polyphosphoric acid. The solvent was removed under vacuum. Chromatography (5% ethyl acetate-hexanes) afforded 3.4 g (45%) of product as a clear oil: 1H NMR (CDCl3) delta 6.74 (dd, 1H, J = 2.0, 0.6 Hz), 7.01 (td, 1H, J = 9, 2.7 Hz), 7.25 (dd, 1H, J = 8.4, 2.7 Hz), 7.43 ( dd, 1H, J = 9, 3.9 Hz), 7.65 (d, 1H, J = 1.8 Hz).
With amberlyst 15; In hexane; at 20 - 200℃; for 11h; To a solution of 16.0 g of 1-(2,2-diethoxyethoxy)-4-fluorobenzene in 50 ml n-hexane was added 3.2 g of amberlyst 15 at room temperature. After the mixture was treated in a sealed tube at 200C for 11 hours, the amberlyst 15 was filtered off. The solvent was evaporated, and the crude product was purified and separated by silica gel column chromatography (n-hexane), to give 4.8 g of the title compound as a colorless oil.1H-NMR (400 MHz, CDCl3) d 6.74 (1H, dd, J = 1.2, 2.4 Hz), 7.02 (1H, dt, J = 2.4, 8.8 Hz), 7.25 (1H, dd, J = 2.4, 8.8 Hz), 7.41 - 7.44 (1H, m), 7.65 (1H, d, J = 2.4 Hz).
Amberlyst 15; In toluene; at 120℃;Reflux; EXAMPLE 6Preparation of 5-substituted benzofuranThe l-substituted-4-(2,2-diethoxyethoxy)benzene (100 mmol) was refluxed in dry toluene (30 ml) with Amberlyst 15 (2.5 g) at 120C for 6-8 h with concomitant removal of the azeotrope using a Dean-Stark apparatus. The resulting reaction mixture was filtered and the resin was washed with an excess of toluene. The combined filtrates were concentrated to dryness under reduced pressure and the resulting compounds were purified by crystallization, by distillation or by silica gel column chromatography. The following 5-substituted benzofurans were prepared by described above method: 5-Fluorobenzofuran, oil
With polyphosphoric acid; In benzene; for 2.5h;Reflux; Step 2. 5-Fluorobenzofuran To a mixture of benzene (200 mL) containing polyphosphoric acid (80 g, 236.69 mmol) was added 2-(4-fluoro-phenoxy)-acetaldehyde diethyl acetal (45 g, 197.37 mmol). The mixture was stirred vigorously while being heated to reflux for 2.5 hours. The reaction mixture was cooled to room temperature and decanted from the polyphosphoric acid. The solvent was removed under vacuum to give the residue, which was purified by a silica gel column (1% ethyl acetate in petroleum ether) to afford 5-fluorobenzofuran as colorless oil (14.0 g, crude).1H-NMR (300 MHz, CDCl3): delta 7.67 (d, J=2.1 Hz, 1H), 7.44-7.48 (m, 1H), 7.27-7.30 (m, 1H), 7.01-7.08 (m, 1H), 6.76-6.77 (m, 1H)
With polyphosphoric acid; In benzene; for 2.5h;Reflux; Step 2. 5-FluorobenzofuranTo a mixture of benzene (200 mL) containing polyphosphoric acid (80 g, 236.69 mmol) was added 2-(4-fluoro-phenoxy)-acetaldehyde diethyl acetal (45 g, 197.37 mmol). The mixture was stirred vigorously while being heated to reflux for 2.5 hours. The reaction mixture was cooled to room temperature and decanted from the polyphosphoric acid. The solvent was removed under vacuum to give the residue, which was purified by a silica gel column with 1% ethyl acetate in petroleum ether to afford 5-fluorobenzofuran as colorless oil (14.0 g, crude). 'H-NMR (300 MHz, CDCI3): delta 7.67 (d, / = 2.1 Hz, 1H), 7.44 - 7.48 (m, 1H), 7.27 - 7.30 (m, 1H), 7.01- 7.08 (m, 1H), 6.76 - 6.77 (m, 1H)

  • 3
  • [ 24410-59-1 ]
  • [ 75-07-0 ]
  • 1-(5-fluoro-benzofuran-2-yl)-ethanol [ No CAS ]
  • 4
  • [ 24410-59-1 ]
  • [ 245762-35-0 ]
YieldReaction ConditionsOperation in experiment
85% With hydrogen;palladium 10% on activated carbon; In acetic acid; under 2585.81 Torr; for 12h; A solution of <strong>[24410-59-1]5-fluorobenzofuran</strong> and 10% palladium on carbon in acetic acid (25 ml) was hydrogenated under 50 psi for 12 hours. The catalyst was filtered through celite and the celite was washed with methylene chloride (200 ml). The organic layer was washed sequentially with 1N NaOH (3 x 100 ml), brine (3 x 100 ml) and dried over anhydrous sodium sulfate and filtered. The solvent was removed under vacuum to afforded 2.59 g (85%) of product as a clear oil: 1H NMR (300 MHz, CDCl3): delta 3.12 (t, 2H, J = 8.7 Hz), 4.58 (t, 2H, J = 8.7 Hz), 6.68 (dd, 1H, J = 8.7, 4.2 Hz), 6.79 (tm, 1H, J = 8.7 Hz), 6.89 (dm, 1H, J = 8.1 Hz).
  • 5
  • [ 24410-59-1 ]
  • [ 245762-36-1 ]
  • 6
  • [ 24410-59-1 ]
  • [ 245762-37-2 ]
  • 7
  • [ 24410-59-1 ]
  • [ 245762-38-3 ]
  • 8
  • [ 24410-59-1 ]
  • [ 245762-40-7 ]
  • 9
  • [ 24410-59-1 ]
  • [ 245762-39-4 ]
  • 10
  • [ 24410-59-1 ]
  • [2-(5-Fluoro-2,3-dihydro-benzofuran-7-yloxy)-ethyl]-[2-(5-fluoro-1H-indol-3-yl)-ethyl]-amine [ No CAS ]
  • 12
  • [ 24410-59-1 ]
  • 1-(5-fluorobenzofuran-2-yl)ethan-1-one [ No CAS ]
  • 13
  • [ 24410-59-1 ]
  • 5-fluoro-2-(5-fluoro-benzofuran-2-yl)-1<i>H</i>-indole [ No CAS ]
  • 14
  • [ 24410-59-1 ]
  • [ 150-46-9 ]
  • [ 473416-33-0 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; In tetrahydrofuran; hexane; at -78 - 20℃; for 3.33333h; In a nitrogen atmosphere, to a solution of 2.0 g of <strong>[24410-59-1]5-fluorobenzofuran</strong> in 150 ml tetrahydrofuran was added 18.5 ml of a 1.59 M solution of n-butyllithium in n-hexane at-78C, and the mixture was stirred at the same temperature for 10 minutes and at 0C for further 10 minutes. At -78C, 3.7 ml of triethoxyborane was added, and the mixture was stirred for 2 hours while elevating to 0C. 30 ml of 1 N hydrochloric acid was added, stirred at room temperature for 1 hour, and then the mixture was extracted with ethyl acetate. The extract was washed with brine, dried over anhydrous magnesium sulfate and the solvent was evaporated. The crude product was purified and separated by silica gel column chromatography (ethyl acetate:n-hexane = 1:3 to 1:1), to give 525 mg of the title compound as colorless crystals.1H-NMR (400 MHz, CDCl3) d 7.09 (1H, dt, J = 2.4, 8.8 Hz), 7.29 (1H, dd, J = 2.4, 8.8 Hz), 7.33 (1H, s), 7.44 (1H, dd, J = 4.0, 8.8 Hz).
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