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[ CAS No. 1007-15-4 ] {[proInfo.proName]}

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Chemical Structure| 1007-15-4
Chemical Structure| 1007-15-4
Structure of 1007-15-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1007-15-4 ]

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Product Details of [ 1007-15-4 ]

CAS No. :1007-15-4 MDL No. :MFCD00042466
Formula : C8H6BrFO Boiling Point : -
Linear Structure Formula :C6H3BrFC(O)CH3 InChI Key :SZDWTGAORQQQGY-UHFFFAOYSA-N
M.W : 217.04 Pubchem ID :70508
Synonyms :

Calculated chemistry of [ 1007-15-4 ]      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) : 2.03
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 : 2.76

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 : 1.52

Safety of [ 1007-15-4 ]

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

Application In Synthesis of [ 1007-15-4 ]

* 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 [ 1007-15-4 ]

[ 1007-15-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1007-15-4 ]
  • [ 73183-34-3 ]
  • [ 765916-70-9 ]
YieldReaction ConditionsOperation in experiment
With potassium acetate; In 1,4-dioxane; dimethyl sulfoxide; 1-[4-Fluoro-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]ethanone To a solution of 3-bromo-4-fluoroacetophenone (10 g, 46.07 mmol) and bis(pinacolato)diboron (12.87 g, 50.68 mmol) in 1,4-dioxane (90 ml) and DMSO (10 ml) was added potassium acetate (9.04 g, 92.14 mmol) and the mixture degassed for 1 h. Dichloro[1,1'-bis(diphenylphosphino)-ferrocene]palladium(II) dichloromethane (DCM) adduct (1.13 g, 1.38 mmol) was added and the mixture degassed for a further 15 min and then heated at 90 C. for 18 h. After cooling to ambient temperature the mixture was filtered and the filter cake washed with ethyl acetate (2*50 ml). The filtrate was then washed with water (100 ml), brine (100 ml), dried (MgSO4), filtered and evaporated to give the title product as a brown oil which was used without further purification (12.0 g): δH (400 MHz, CDCl3) 1.38 (12H, s), 2.61 (2H, s), 2.61 (3H, s), 7.10 (1H, t, J 8.6 Hz), 8.05-8.09 (1H, m), 8.35 (1H, dd, J 2.3, 5.5 Hz).
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 110.0℃; for 0.166667h;Microwave irradiation; General procedure: To 2 mL of 1,4-dioxane in microwave reaction vessel were added bromobenzene (0.20 g, 1.27 mmol), bis(pinacolato)diboron (0.36 g, 1.40 mmol), potassium acetate (0.38 g, 3.8 mmol), and PdCl2(dppf) (0.028 g, 0.038 mmol). The reaction mixture was heated to 110 C by microwave irradiation at power 100 W for 10 min. After solvent was removed under reduced pressure, the residue was purified by dry column vacuum chromatography (DCVC) using dichloromethane (DCM) as eluent provided the 0.16 g in 62 % yield;
  • 2
  • [ 50638-47-6 ]
  • [ 1007-15-4 ]
  • C15H13BrClFO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
1-Bromo-3-[1-(4-methoxy-3-chlorophenyl)-vinyl]-6-fluorobenzene A solution of n-butyllithium (1.6 M solution in hexane, 20 mL, 1.1 eq) was added dropwise to a solution of <strong>[50638-47-6]4-bromo-2-chloro-1-methoxy-benzene</strong> (6 g, 27 mmol, 1 eq) in tetrahydrofuran (25 mL) at -78 C. After stirring 30 min 3-bromo-4-fluoroacetophenone (5.8 g, 27 mmol, 1 eq) in tetrahydrofuran (25 mL) was added dropwise. The mixture was allowed to warm up to room temperature and stirred for 2 h, then treated with water (10 mL), extracted with ethyl acetate, dried (sodium sulfate) and concentrated in vacuo. The crude was dissolved in acetic acid (80 mL) and concentrated sulfuric acid (17 mL) was added. The mixture was warmed to 75 C. for 30 min, cooled at room temperature and neutralized with 1 N NaOH. The aqueous phase was extracted with dichloromethane (3*100 mL), dried (sodium sulfate) the solvent was removed under reduced pressure. The residue was purified by column chromatography (cyclohexane) to afford the title compound as a colourless oil (3.2 g, 36%); Mass (calculated) C15H11BrClFO [341]; (found) [M+H+]=342 LC Rt=3.05 min (5 min method) 1H-NMR (CDCl3): 3.90 (s, 3H), 5.35 (d, 2H), 6.88 (m, 1H), 7.06-7.26 (m, 4H), 7.50 (m, 1H)
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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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