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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
Structure of 2142-69-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2142-69-0 ]

Related Doc. of [ 2142-69-0 ]

Alternatived Products of [ 2142-69-0 ]
Product Citations

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   1~3

  • 1
  • [ 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).
  • 2
  • [ 2142-69-0 ]
  • [ 197223-39-5 ]
  • 2′-(3,5-di-tert-butylphenyl)acetophenone [ No CAS ]
  • 3
  • [ 2142-69-0 ]
  • [ 197223-39-5 ]
  • bis[2-(3,5-di-tert-butylphenyl)benzoyl]methane [ No CAS ]
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Technical Information

? Alkyl Halide Occurrence ? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? 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 ? Jones Oxidation ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
Historical Records

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