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[ CAS No. 304445-49-6 ] {[proInfo.proName]}

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Chemical Structure| 304445-49-6
Chemical Structure| 304445-49-6
Structure of 304445-49-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 304445-49-6 ]

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Product Details of [ 304445-49-6 ]

CAS No. :304445-49-6 MDL No. :MFCD00466241
Formula : C8H6BrFO Boiling Point : -
Linear Structure Formula :- InChI Key :VCTWSAITPPCBHI-UHFFFAOYSA-N
M.W : 217.04 Pubchem ID :22831914
Synonyms :

Calculated chemistry of [ 304445-49-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.29
TPSA : 17.07 ?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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 3.21
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.2 mg/ml ; 0.000922 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.864 mg/ml ; 0.00398 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0291 mg/ml ; 0.000134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 304445-49-6 ]

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 [ 304445-49-6 ]

* 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 [ 304445-49-6 ]

[ 304445-49-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 304445-49-6 ]
  • [ 1003879-02-4 ]
YieldReaction ConditionsOperation in experiment
44% With copper(ll) bromide; In ethyl acetate; at 60℃; for 12h; A mixture of 1-(4-bromo-3-fluorophenyl)ethanone (1 g, 4.6 mmol), copper(II) bromide (2.1 g, 9.7 mmol) in EtOAc (50 mL) was stirred for 12 hours at 60 C. The mixture was allowed to cool down and filtered. The filtrate was concentrated. The residue was chromatographed (silica, ethyl acetate/petroleum ether) to give the desired compound as a yellow solid (600 mg, 44%).
With phenyltrimethylammonium tribromide; In tetrahydrofuran; at 20℃; for 1h; Step 3:; To a stirred solution of 1a3 (9.8 g, 45.3 mmol) in THF (90 mL) is added portionwise phenyltrimethylammonium tribromide (17.0 g, 45.3 mmol). The reaction mixture is stirred for 1 h at RT. Water is added, followed by EtOAc and the layers are separated. The organic layer is washed with water, brine, dried over MgS04, filtered and concentrated. The product is purified by flash chromatography using 100% hexanes to afford 1a4.
With copper(ll) bromide; In ethyl acetate; at 60℃; for 4h; A solution of compound 4-1 (0.5 g, 2.3 mmol) and CuBr2 (1.13 g, 4.84 mmol) in EtOAc (5.0 mL) was stirred at 60 C for 4 hrs. After the reaction was completed, the mixture was cooled to rt and filtered. 20 mL of water was added to the filtrate and the resulting mixture was extracted with EtOAc (50 mL x 3). The combined organic layers were dried over anhydrous Na2S04 and concentrated in vacuo to give the title compound as a yellow solid (0.78 g). which was used for the next step without further purification.
0.78 g With copper(ll) bromide; In ethyl acetate; at 60℃; for 4h; 10839] A solution of compound 4-1 (0.5 g, 2.3 mmol) and Cu13r2 (1.13 g, 4.84 mmol) in EtOAc (5.0 mE) was stirred at 60C. for 4 hrs. After the reaction was completed, the mixture was cooled tort and filtered. 20 mE of water was added to the filtrate and the resulting mixture was extracted with EtOAc (50 mEx3). The combined organic layers were dried over anhydrous Na2504 and concentrated in vacuo to give the title compound as a yellow solid (0.78 g), which was used for the next step without thrther purification.
3.58 g With phenyltrimethylammonium tribromide; In tetrahydrofuran; at 0 - 35℃; for 48h; A) 2-bromo-1-(4-bromo-3-fluorophenyl)ethanone To a solution of 1-(4-bromo-3-fluorophenyl)ethanone (2.8 g) (obtained from 4-bromo-3-fluorobenzonitrile in the same manner as in Step B of Example 30) in tetrahydrofuran (150 mL) was added phenyltrimethylammonium tribromide (4.35 g) at 0C. The reaction mixture was stirred at room temperature for 2 days, and the solvent was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (hexane/ethyl acetate) to give the title compound (3.58 g). 1H NMR (300 MHz, CDCl3) δ 4.33-4.42 (2H, m), 7.59-7.77 (3H, m).
2.73 g With bromine; acetic acid; at 20℃; for 3h; 3-Fluoro-4-bromo-acetophenone (AA_117-1, 2.00 g, 9.22 mmol) was dissolved in acetic acid (15 mL), liquid bromine (0.47 mL, 9.22 mmol) was dripped. The reaction mixture was stirred at room temperature for 3 h. After the reaction was complete as detected by TLC, the solvent was removed by a rotary evaporator to deliver the target compound AA_117-2 (red brown solid, 2.73 g). The product was directly used for the next step without purification. 1H NMR (CDCl3, 400 MHz): δ 7.75-7.66 (m, 3H), 4.39 (s, 2H).

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Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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