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[ CAS No. 128259-68-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 128259-68-7
Chemical Structure| 128259-68-7
Chemical Structure| 128259-68-7
Structure of 128259-68-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 128259-68-7 ]

CAS No. :128259-68-7 MDL No. :MFCD09878120
Formula : C6H2Br2F2 Boiling Point : -
Linear Structure Formula :- InChI Key :QTZSKHCRRPXONC-UHFFFAOYSA-N
M.W : 271.88 Pubchem ID :44891181
Synonyms :

Calculated chemistry of [ 128259-68-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.76
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.5
Log Po/w (WLOGP) : 4.33
Log Po/w (MLOGP) : 4.63
Log Po/w (SILICOS-IT) : 4.05
Consensus Log Po/w : 3.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.0182 mg/ml ; 0.0000669 mol/l
Class : Moderately soluble
Log S (Ali) : -3.18
Solubility : 0.178 mg/ml ; 0.000656 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.66
Solubility : 0.00595 mg/ml ; 0.0000219 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.7

Safety of [ 128259-68-7 ]

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

Application In Synthesis of [ 128259-68-7 ]

* 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 [ 128259-68-7 ]

[ 128259-68-7 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 1013-88-3 ]
  • [ 128259-68-7 ]
  • [ 1269232-99-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; NaOH; sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); SiO2; In tetrahydrofuran; n-heptane; ethyl acetate; toluene; A mixture of <strong>[128259-68-7]1,3-dibromo-2,5-difluorobenzene</strong> (4 g, 14.7 mmol), benzophenone imine (2.6 mL, 15.5 mmol), sodium tert-butoxide (2.1 g, 22.1 mmol), (S)-BINAP (1.4 g, 2.2 mmol), in toluene (15 mL) was sparged with Argon and charged with Pd2(dba)3 (0.67 g, 0.74 mmol). The reaction was then sealed and irradiated at 100° C. for 30 minutes in a microwave reactor. The reaction mixture was diluted with Et2O and stirred for 2 hours with a palladium scavenger (Siliabond DMT). The mixture was filtered through a plug of Celite and the collected filtrate was partitioned between diethyl ether and water, and the resulting layers separated. The organic portion was washed with water, brine, dried (MgSO4), and concentrated to afford a brown red solid. The solid was dissolved in THF (40 mL) and treated with aqueous 6.0 N HCl solution (25 ml, 150 mmol). The reaction was stirred for 1.5 hours at room temperature was partitioned between water and Et2O. The layers were separated and the aqueous portion was brought to a pH of 9 with aqueous 1.0 M NaOH solution. The basic aqueous layer was extracted diethyl ether (3*30 mL) the combined diethyl ether layers were washed with aqueous 1.0 M NaOH solution, water, brine, dried (MgSO4), concentrated. Purification by flash chromatography (SiO2, 0-10percent EtOAc in heptane) afforded 3-bromo-2,5-difluoroaniline (1.7 g, 8.2 mmol, 56percent, trace benzophenone) as an orange solid: 1H NMR (400 MHz, CDCl3) delta 3.93 (br s, 2H) 6.43 (m, 1H) 6.62 (m, 1 H).
  • 2
  • [ 372-20-3 ]
  • [ 128259-68-7 ]
  • 1-bromo-2,5-difluoro-3-(3-fluorophenoxy)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
18% 3-fluorophenol (0.099 mL, 1.1 mmol) and KOH (62 mg, 1.1 mmol) were stirred at 50 °C for 30 mm before the addition of <strong>[128259-68-7]1,3-dibromo-2,5-difluorobenzene</strong> (300 mg, 1.1 mmol) and Cu powder (70 mg, 1.1 mmol).The reaction mixture was heated to 100 °C overnight. Crude material was purified by FC on silica gel(eluent: cyclohexane), affording 1-bromo-2,5-difluoro-3-(3-fluorophenoxy)benzene (p18, 61 mg, y=18percent).1H NMR (METHANOL-d4): 6 ppm 7.38-7.49 (m, 1H), 7.33 (ddd, 1H), 6.93-7.02 (m, 2H), 6.82-6.90 (m,2H)
18% 3-fluorophenol (0.099 mL, 1.1 mmol) and KOH (62 mg, 1.1 mmol) were stirred at 50 °C for 30 min before the addition of l,3-dibromo-2,5-difluorobenzene (300 mg, 1.1 mmol) and Cu powder (70 mg, 1.1 mmol). The reaction mixture was heated to 100 °C overnight. The crude material was purified by FC on silica gel (eluent: Cy), giving l-bromo-2,5-difluoro-3-(3-fluorophenoxy)benzene (P5, 61 mg, y= 18percent) as oil. Eta NMR (METHANOL-rf4): delta ppm 7.49-7.38 (m, 1H), 7.33 (ddd, 1H), 7.02- 6.93 (m, 2H), 6.90-6.82 (m, 2H )
  • 3
  • [ 128259-68-7 ]
  • tert-butyl N-({1-[2,5-difluoro-3-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl}methyl)carbamate [ No CAS ]
  • 4
  • [ 128259-68-7 ]
  • 4-(aminomethyl)-1-[2,5-difluoro-3-(3-fluorophenoxy)phenyl]piperidin-4-ol [ No CAS ]
  • 5
  • [ 96-54-8 ]
  • [ 128259-68-7 ]
  • 2-(4-bromo-2,5-difluorophenyl)-1-methyl-1H-pyrrole [ No CAS ]
  • 6
  • [ 96-54-8 ]
  • [ 128259-68-7 ]
  • 2,2'-(2,5-difluoro-1,4-phenylene)bis(1-methyl-1H-pyrrole) [ No CAS ]
  • 7
  • [ 109-97-7 ]
  • [ 128259-68-7 ]
  • 2-(4-bromo-2,5-difluorophenyl)-1H-pyrrole [ No CAS ]
  • 8
  • [ 109-97-7 ]
  • [ 128259-68-7 ]
  • 2,2'-(2,5-difluoro-1,4-phenylene)bis(1H-pyrrole) [ No CAS ]
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