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[ CAS No. 2632-14-6 ] {[proInfo.proName]}

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Chemical Structure| 2632-14-6
Chemical Structure| 2632-14-6
Structure of 2632-14-6 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Details of [ 2632-14-6 ]

CAS No. :2632-14-6 MDL No. :MFCD00981997
Formula : C10H11BrO Boiling Point : -
Linear Structure Formula :- InChI Key :XNYSPDGJBPTDDI-UHFFFAOYSA-N
M.W : 227.10 Pubchem ID :12401951
Synonyms :

Calculated chemistry of [ 2632-14-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.28
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 2.83
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.113 mg/ml ; 0.000497 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.221 mg/ml ; 0.000972 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.4
Solubility : 0.009 mg/ml ; 0.0000396 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 2632-14-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2632-14-6 ]

* 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 [ 2632-14-6 ]

[ 2632-14-6 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 109-02-4 ]
  • [ 2632-14-6 ]
  • 4-(4-ethyl-phenacyl)-4-methyl-morpholinium; bromide [ No CAS ]
  • 2
  • [ 2632-14-6 ]
  • [ 50690-09-0 ]
  • [ 333-20-0 ]
  • [ 6097-24-1 ]
  • 3
  • [ 2632-14-6 ]
  • [ 484-51-5 ]
  • (4-ethyl-phenyl)-(4,8-dimethoxy-3-methyl-benzo[1,2-<i>b</i>;5,4-<i>b'</i>]difuran-2-yl)-ketone [ No CAS ]
  • 4
  • [ 100-41-4 ]
  • [ 598-21-0 ]
  • [ 2632-14-6 ]
  • 5
  • [ 2632-14-6 ]
  • [ 79-40-3 ]
  • [ 72997-73-0 ]
  • 6
  • [ 2632-14-6 ]
  • [ 603-35-0 ]
  • [2-(4-Ethyl-phenyl)-2-oxo-ethyl]-triphenyl-phosphonium; bromide [ No CAS ]
  • 7
  • [ 616-47-7 ]
  • [ 2632-14-6 ]
  • [ 103793-25-5 ]
  • 10
  • [ 937-30-4 ]
  • [ 2632-14-6 ]
YieldReaction ConditionsOperation in experiment
100% With phenyltrimethylammonium tribromide; In tetrahydrofuran; at 0 - 20℃; for 1.33333h; Preparation of 2-bromo-1-(4-ethylphenyl)ethanone (Chem. Abstr. Reg. No. 2632- 14-6); 4'-ethylacetophenone (9 mL, 60 mmol) was dissolved in 100 mL anhydrous tetrahydrofuran, cooled to 0C, then added phenyltrimethylammonium tribromide (22.6 g, 60 mmol) in portions. A precipitate slowly forms. The reaction mixture was stirred at 00C for 1 hour, then at ambient temperature for 20 minutes. The concentrated reaction mixture was diluted with 200 mL diethyl ether, washed with water (3 x 150 mL), brine, and dried with magnesium sulfate, filtered. Thw filtrate was concentrated to yield the title compound. (15.9 g, quant.) MS: 227,229.03 (Br pattern); Anal. HPLC Retention time = 18.6 minutes (>99% pure).
93% With N-Bromosuccinimide; toluene-4-sulfonic acid; In acetonitrile; for 2h;Reflux; Inert atmosphere; To a solution of 1-(4-theylphenyl)-ethanone (6.00 g, 40.4 mmol) inacetonitrile (200 mL) was added p-toluenesulfonic acid (10.46 g,60.8 mmol) followed by N-bromosuccinimide (7.20 g, 40.4 mmol). Themixture was warmed to reflux under nitrogen and maintained for 2 h.The mixture was cooled to room temperature, concentrated in vacuo,dissolved in CH2Cl2 (250 mL), washed with water (2×250 mL) anddried (Na2SO4). Concentration in vacuo afforded the crude bromide as ayellow-brown oil which was purified by chromatography chromatographyon a column of silica gel using the flash technique (40mm OD,100 g, 230-400 mesh) eluted with CH2Cl2. Fractions containing the target bromide were combined and concentrated in vacuo to afford8.54 g (93%) of 2-bromo-1-(4-ethylphenyl)-ethanone as a pale yellowoil. 1H NMR (400 MHz, CDCl3): delta=7.90 (d, J=8.3 Hz, 2), 7.64 (d,J=8.3 Hz, 2), 4.48 (s, 2), 2.74 (q, J=7.6 Hz, 2), 1.27 (t, J=7.6 Hz,3).
86% With Oxone; ammonium bromide; In methanol; for 1.5h;Reflux; General procedure: Oxone (1.352 g, 2.2 mmol) was added to the well stirred solution of substrate (2 mmol) and NH4Br (0.215 g, 2.2 mmol) in methanol (10 ml) and the reaction mixture was allowed to stir at room temperature (or reflux temperature). After completion of the reaction, as monitored by TLC, the reaction mixture was quenched with aqueous sodium thiosulfate, and extracted with ethyl acetate (3×25 ml). Finally, the combined organic layer was washed with water, dried over anhydrous sodium sulfate, filtered and removal of solvent in vacuo yielded a crude residue, which was further purified by column chromatography over silica gel (finer than 200 mesh) to afford pure products. All the products were identified on the basis of 1H NMR and mass spectral data.
With copper(ll) bromide; In ethyl acetate;Reflux; Sonication; General procedure: 20 mmol of the appropriate acyl ketone was dissolved in 40 mL of ethyl acetate to make a 0.5 M solution. 2.6 equivalents of CuBr2 was added and the mixture refluxed with a condenser for 3-5 h until the starting ketone was fully consumed as indicated by TLC or 1H NMR. Once the reaction was complete, the mixture was cooled, and then the ethyl acetate was removed under reduced pressure. Hexanes were added to the crude solid and the mixture was sonicated for 5 min. The hexanes were decanted and a fresh volume was added to the remaining solids, again sonicating for 5min. This process was repeated once more, for a total of 3 extractions. The combined hexane layers, which typically appeared as an amber or light yellow solution, were evaporated under reduced pressure to yield the crude product which typically appeared as yellow or orange oil. If a sonicator is not available, a Soxhlet extraction with hexanes gives similar yields. The crude bromoketone oil was next dissolved in a 5:1 mixture of ethanol/water to give a 0.4 M solution overall. The solution was cooled over ice, and then 3 equivalents of NaCN were added. The reaction was stirred overnight (16 h), allowing the ice to melt. The solution was then diluted with enough water to roughly double the initial volume. This solution was filtered through a Celite pad to remove suspended solids. This solution was then acidified by adding concentrated HCl to a stirring solution. CAUTION This will cause the evolution of HCN gas Only perform in a well-ventilated fume hood The acidified solution was allowed to stir for 15 minutes. The solution was checked by pH paper to ensure that it was acidic (pH ? 2). If not, additional HCl was added, taking the same precautions noted above. Once the solution was acidic, it was transferred to a separatory funnel and extracted 3x with DCM. The organic layers were combined, dried over magnesium sulfate, filtered, and then evaporated under reduced pressure to obtain the final product. Purity was confirmed by 1H NMR. If significant impurities are observed, the product can be recrystallized, most typically in isopropanol or toluene.

  • 11
  • [ 2632-14-6 ]
  • [ 56008-40-3 ]
  • [ 142818-16-4 ]
  • 12
  • [ 2632-14-6 ]
  • [ 113258-86-9 ]
  • [ 140420-15-1 ]
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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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