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[ CAS No. 625446-22-2 ] {[proInfo.proName]}

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Chemical Structure| 625446-22-2
Chemical Structure| 625446-22-2
Structure of 625446-22-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 625446-22-2 ]

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Product Details of [ 625446-22-2 ]

CAS No. :625446-22-2 MDL No. :MFCD03411551
Formula : C8H6BrFO Boiling Point : -
Linear Structure Formula :- InChI Key :ASKFCSCYGAFWAB-UHFFFAOYSA-N
M.W : 217.04 Pubchem ID :21938581
Synonyms :
Chemical Name :1-(4-Bromo-2-fluorophenyl)ethanone

Calculated chemistry of [ 625446-22-2 ]      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) : 1.87
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 : 2.73

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 : 1.31

Safety of [ 625446-22-2 ]

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

Application In Synthesis of [ 625446-22-2 ]

* 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 [ 625446-22-2 ]

[ 625446-22-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 625446-22-2 ]
  • [ 7746-27-2 ]
YieldReaction ConditionsOperation in experiment
72% With hydrazine hydrate; In ethylene glycol; at 165℃; for 12h; Intermediate 95 6-bromo-3-methyl-1H-indazole To a solution of intermediate 94 (3.7 g, 17.04 mmoles) in 1,2-ethanediol (25 ml), hydrazine hydrate (1.65 ml, 34.09 mmoles) was added at room temperature and heated to 165 C. After 12 h, the reaction mixture cooled to room temperature, quenched with water and solid precipitated was filtered and dried under vacuum to afford the title compound as colourless solid (2.5 g, 72% yield). 1H-NMR (delta ppm, DMSO-d6, 400 MHz): delta 12.74 (s, 1H), 7.67 (d, J=5.8 Hz, 1H), 7.65 (s, 1H), 7.19 (dd, J=8.6, 1.4 Hz, 1H), 2.46 (s, 3H).
With hydrazine hydrate; In ethylene glycol; at 20 - 200℃; for 1.5h;Microwave irradiation; Part C: Compound 721 (1.1 g, 5.04 mmol) was dissolved in ethylene glycol (10 ml_) and hydrazine monohydrate (277 mg, 5.5 mmol) and stirred at room temperature for 30 minutes followed by 1 hour at 200 0C in a microwave. The reaction was quenched with brine and extracted with methylene chloride. The organic layer was dried over sodium sulfate and concentrated to provide compound 722 (1.0 g). 1H NMR (400 MHz, CDCI3): delta 7.65 (m, 1 H), 7.58 (m, 1H), 7.3 (m, 1 H), 2.6 (S, 3H).
With hydrazine hydrate; In ethanol; at 120℃; for 23h; Intermediate 125; 6-Bromo-3-methyl-1 H-indazole; A suspension of 1-(4-bromo-2-fluorophenyl)ethanone (8.33 g, 38.4 mmol) in 15 mL of hydrazine monohydrate (309 mmol, 8 equiv) was heated to 120 0C under a reflux condenser for 23 hours. The resulting suspension (after cooling to room temperature) was filtered. The white solids were washed with water (2 X 15 mL), sucked under house vacuum at room temperature for 24 hours, and then dried under vacuum at room temperature over P2O5 for 24 hours to afford the title compound (7.59 g) as a yellow solid. LC-MS (ES) m/z = 211 , 213 [M+H]+.
With hydrazine hydrate; In ethylene glycol; at 200℃; for 4.5h;Microwave irradiation; [0001196] To a solution of l-(4-bromo-2-fluorophenyl)ethan-l-one (1.0 g, 3.89 mmol) in 1 ,2-ethanediol (12 mL) was added 80% of hydrazine monohydrate (0.6 mL, 7.78 mmol) at room temperature. The reaction mixture was stirred at 200 C in a microwave for 4.5 h, cooled down to room temperature, and quenched with water (50 mL). The solid precipitated was filtered, washed with water (20 mL), and dried under vacuo to afford Compound 334A.
With hydrazine hydrate; In ethanol; at 120℃; for 12h; [000673j A stirred solution of compound 3 (1 eq) in hydrazine monohydrate (8 eq) was stirred at 120 C for 12 h. The progress of the reaction was monitored by TLC. After completion of the reaction, the reaction mixture was diluted with water, extracted with ethyl acetate (3 X 25 mL). The combined organic extracts were washed with brine, dried over anhydrous sodium sulfate and evaporated under reduced pressure. The crude product was washed with diethyl ether to afford compound 4. LCMS (mlz): 213.00 (M+2).

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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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