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[ CAS No. 2142-69-0 ] {[proInfo.proName]}

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Chemical Structure| 2142-69-0
Chemical Structure| 2142-69-0
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Quality Control of [ 2142-69-0 ]

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Product Details of [ 2142-69-0 ]

CAS No. :2142-69-0 MDL No. :MFCD00000067
Formula : C8H7BrO Boiling Point : -
Linear Structure Formula :BrC6H4C(O)CH3 InChI Key :PIMNFNXBTGPCIL-UHFFFAOYSA-N
M.W : 199.04 Pubchem ID :75060
Synonyms :

Calculated chemistry of [ 2142-69-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.34
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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.257 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.06 mg/ml ; 0.0053 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0512 mg/ml ; 0.000257 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 2142-69-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2142-69-0 ]

* 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 [ 2142-69-0 ]

[ 2142-69-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 2142-69-0 ]
  • [ 4637-24-5 ]
  • [ 16732-66-4 ]
  • 1,5-bis(2-bromophenyl)pyrazole [ No CAS ]
  • 2
  • [ 2142-69-0 ]
  • [ 216019-28-2 ]
  • 1-(3'-isopropyl[1,1'-biphenyl]-2-yl)-1-ethanone [ No CAS ]
  • 3
  • [ 2142-69-0 ]
  • [ 26767-16-8 ]
YieldReaction ConditionsOperation in experiment
100% With pyridine; selenium(IV) oxide; at 100℃; for 2h; 8.3 g (75 mmoles) of selenium dioxide were added to 10 g (50 mmoles) of 2'- bromoacetophenone dissolved in 20 ml of pyridine; the mixture was left under magnetic stirring at 100C for 2 hours. After control in TLC and LC-MS, the mixture was filtered to eliminate the selenium and the pyridine was removed at reduced pressure. The residue was acidified with diluted HCl and extracted with ethyl acetate; the phases were then separated; the aqueous phase was re- extracted twice with ethyl acetate. The organic phases were joined and washed with water and a saturated solution of NaCl. After anhydrification on sodium sulfate, filtration and evaporation of the solvent at reduced pressure, 11.4 g of the desired product (50 mmoles) were obtained, as a cream-coloured solid. The raw product thus obtained was used for the subsequent reaction. Quantitative yield. LC-MS [M+H] = 229.
87% With pyridine; selenium(IV) oxide; at 120℃; for 18h;Inert atmosphere; Into a 250-mL 3-necked round-bottom flask purged and maintained with an inert atmosphere of nitrogen, was placed a solution of l-(2-bromophenyl)ethan-l-one (10 g, 50.24 mmol, 1.00 equiv) in pyridine (80 mL). This was followed by the addition of Se02 (22 g, 198.27 mmol, 3.95 equiv). The resulting solution was stirred for 18 h at 120 C in an oil bath. The reaction mixture was cooled to room temperature. The solids were filtered out. The resulting mixture was concentrated under vacuum. The residue was dissolved in 100 mL of water. The resulting mixture was washed with 2x50 mL of ethyl acetate. The pH value of the aqueous layer was adjusted to 1-2 with hydrogen chloride (4 mol/L). The resulting solution was extracted with 3x80 mL of ethyl acetate and the organic layers combined and dried over anhydrous sodium sulfate. The solids were filtered out. The resulting mixture was concentrated under vacuum. This resulted in 10 g (87%) of 2-(2- bromophenyl)-2-oxoacetic acid as yellow oil. MS (ESI) m/z 230 ([M + H]+)
With pyridine; selenium(IV) oxide; at 90 - 110℃; for 5h; General procedure: The substituted alpha-keto acids were prepared from oxidation of corresponding methyl ketones with SeO2 (Scheme 1). Methyl ketones (5 mmol), SeO2 (6 mmol), 20 mL of pyridine were added in a 50 mL round-bottom flask. The reaction mixture was stirred at 110 oC for 1 h, and under 90 oC for another 4 h. The desired products were isolated by silica-gel column chromatography.
  • 4
  • [ 1025707-93-0 ]
  • [ 2142-69-0 ]
  • C13H14O2 [ No CAS ]
  • 5
  • [ 1025707-93-0 ]
  • [ 2142-69-0 ]
  • [ 1537903-28-8 ]
  • 6
  • [ 2142-69-0 ]
  • [ 34800-90-3 ]
  • C20H17BrN2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
69.3% In ethanol;Reflux; General procedure: solutionof acid hydrazide (0.01 mol) and appropriate benzaldehyde/acetophenone (0.01 mol) in ethanol was refluxed for 5-6 h. The precipitated title compounds were then filtered off, washed with water and recrystallized from ethanol.
  • 7
  • [ 2142-69-0 ]
  • [ 95-92-1 ]
  • [ 103935-10-0 ]
  • 8
  • [ 2142-69-0 ]
  • [ 5900-59-4 ]
  • [ 148182-95-0 ]
YieldReaction ConditionsOperation in experiment
54% O-bromoacetophenone 1a (119.4 mg, 0.12 mmol) was sequentially added to a 25 mL round bottom flask as described in Example 1,0.6 mmol), dimethylsulfoxide (3 mL) and iodine (152 mg, 0.6 mmol) were added and the mixture was stirred under heating at 110 ° C for 3 h, then cooledBut to room temperature, 2d (68.2 mg, 0.4 mmol), CuBr (11.5 mg, 0.08 mmol) and K2CO3 (221 mg, 1.6 mmol)The reaction was stirred at room temperature for 5h, then heated and stirred at 100 for 3h. After the reaction was completed, saturated chlorination was added to the reaction vesselThe reaction was quenched with ammonium chloride and extracted with dichloromethane. The combined organic phases were washed with deionized water and saturated sodium chloride solution,Sodium drying. Filtration, spin-drying, separation through a silica gel column (petroleum ether / ethyl acetate = 2/1, v / v)3-Chloroindole [2,1-b] quinazoline-6,12-dione 3k (61 mg, 54percent).
  • 9
  • [ 2142-69-0 ]
  • [ 175883-62-2 ]
  • 1-(4'-methoxy-3'-methyl-[1,1'-biphenyl]-2-yl)ethan-1-one [ No CAS ]
  • 10
  • [ 2142-69-0 ]
  • [ 197223-39-5 ]
  • 2′-(3,5-di-tert-butylphenyl)acetophenone [ No CAS ]
  • 11
  • [ 2142-69-0 ]
  • [ 197223-39-5 ]
  • bis[2-(3,5-di-tert-butylphenyl)benzoyl]methane [ No CAS ]
  • 12
  • [ 2142-69-0 ]
  • [ 89226-13-1 ]
  • tert-butyl N-[(4-phenylthiazol-2-yl)methyl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% In ethanol; at 20℃; for 16h; A solution of 2-bromoacetophenone (1.99 g, 10 mmol) and tert-butyl (2-amino 2-thioxoethyl)carbamate (1.90 g, 10 mmol) in EtOH (50 mL) was stirred at room temperature for 16 h. The solution was evaporated and the resulting residue diluted in water (25 mL) and extracted with EtOAc (2 x 25 mL). The combined extracts were dried and evaporated affording a pale yellow solid. Recrystallisation from MeCN (13 mL) led to colourless solid (2.03 g, 70%). M/z 235 (M+H-tBu)+.
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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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