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[ CAS No. 886496-45-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 886496-45-3
Chemical Structure| 886496-45-3
Chemical Structure| 886496-45-3
Structure of 886496-45-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 886496-45-3 ]

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Product Details of [ 886496-45-3 ]

CAS No. :886496-45-3 MDL No. :MFCD06660160
Formula : C7H3BrF4O Boiling Point : -
Linear Structure Formula :- InChI Key :HGJNLJQEHOVQBB-UHFFFAOYSA-N
M.W : 259.00 Pubchem ID :17750778
Synonyms :

Calculated chemistry of [ 886496-45-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.78
TPSA : 9.23 Ų

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) : -5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 3.89
Log Po/w (WLOGP) : 5.17
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 3.51
Consensus Log Po/w : 3.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.0203 mg/ml ; 0.0000783 mol/l
Class : Moderately soluble
Log S (Ali) : -3.78
Solubility : 0.0428 mg/ml ; 0.000165 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.018 mg/ml ; 0.0000693 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 886496-45-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P260-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P370+P378-P403-P403+P233-P403+P235-P405-P501 UN#:1993
Hazard Statements:H226-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 886496-45-3 ]

* 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 [ 886496-45-3 ]

[ 886496-45-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 886496-45-3 ]
  • [ 73183-34-3 ]
  • [ 1366406-64-5 ]
YieldReaction ConditionsOperation in experiment
330 mg With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In dimethyl sulfoxide at 100℃; for 3h; Inert atmosphere; 4 Production Example 4
2-[4-Fluoro-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Production Example 4 2-[4-Fluoro-3-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane A solution of 2-fluoro-5-bromo-trifluoromethoxybenzene (500 mg), bis(pinacolate)diborane (600 mg), [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium (II) (158 mg) and potassium acetate (586 mg) in dimethyl sulfoxide (5.0 mL) was stirred under nitrogen atmosphere while heating at 100° C. for 3 hr. Water was added to the reaction mixture, which was then filtered through Celite and extracted with ethyl acetate. The organic phase was separated out and the solvent was distilled off under reduced pressure. The resulting residue was purified by column chromatography (silica gel cartridge, hexane : ethyl acetate=95:5-60:40) to afford the title compound (330 mg). 1H NMR (600 MHz, CHLOROFORM-d) d ppm 1.34 (br. s, 12H), 7.18 (dd, J=10.3, 8.5 Hz, 1H), 7.69-7.75 (m, 2H)
  • 2
  • [ 14104-20-2 ]
  • 4-bromo-2-(bromodifluoromethoxy)-1-fluorobenzene [ No CAS ]
  • [ 886496-45-3 ]
YieldReaction ConditionsOperation in experiment
85% In dichloromethane at 30℃; for 8h; 1.2 The second step, the preparation of 4-bromo-1-fluoro-2-difluoromethoxybenzene In a 3 L reaction flask, compound 2 (256.0 g, 0.8 mol) was dissolved in dichloromethane (2.5 L), then silver tetrafluoroboron (155.7 g, 0.8 mol) was added to the reaction flask and reacted at 30°C. 8 hours. The reaction mixture was poured into water, stirred, then filtered, and the layers were separated. The organic phase was dried over sodium sulfate and spin-dried to give 4-bromo-1-fluoro-2-trifluoromethoxybenzene (176.lg, yield 85.0%). ).
  • 3
  • [ 886496-45-3 ]
  • [ 1993-03-9 ]
  • 2,4'-difluoro-3'-(trifluoromethoxy)biphenyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% With potassium phosphate; palladium(II) hydroxide In ethanol; water at 65℃; Inert atmosphere; Synthesis of substituted biphenyls General procedure: Substituted phenylboronic acids 1a-b (0.5 g, 3.57 mmol)were added to a solution of substituted bromobenzene 2a-e(0.72 g, 3.57 mmol) in a mixture of ethanol/water (3:1,10 mL). Potassium phosphate (2.28 g, 10.72 mmol) wasadded and degasified the mass with nitrogen for 10-15 min.Palladium hydroxide (50 mg, 0.036 mmol) was added anddegasified with nitrogen for 10 min and heated to 65 °C for2-3 h. The reaction completion was confirmed by TLC, andthe reaction mass was concentrated to remove ethanol at50 °C, cooled to 25 °C, and the mass was diluted with water(10 mL) and extracted twice with dichloromethane (20 mL).The combined organic layer was washed with brine, driedover sodium sulfate, filtered, and concentrated to yield thecrude product. The product was purified by a filter column using hexane to yield the pure product (Scheme 1, Table 7)
  • 4
  • [ 886496-45-3 ]
  • [ 5720-06-9 ]
  • 4'-fluoro-2-methoxy-3'-(trifluoromethoxy)biphenyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With potassium phosphate; palladium(II) hydroxide In ethanol; water at 65℃; Inert atmosphere; Synthesis of substituted biphenyls General procedure: Substituted phenylboronic acids 1a-b (0.5 g, 3.57 mmol)were added to a solution of substituted bromobenzene 2a-e(0.72 g, 3.57 mmol) in a mixture of ethanol/water (3:1,10 mL). Potassium phosphate (2.28 g, 10.72 mmol) wasadded and degasified the mass with nitrogen for 10-15 min.Palladium hydroxide (50 mg, 0.036 mmol) was added anddegasified with nitrogen for 10 min and heated to 65 °C for2-3 h. The reaction completion was confirmed by TLC, andthe reaction mass was concentrated to remove ethanol at50 °C, cooled to 25 °C, and the mass was diluted with water(10 mL) and extracted twice with dichloromethane (20 mL).The combined organic layer was washed with brine, driedover sodium sulfate, filtered, and concentrated to yield thecrude product. The product was purified by a filter column using hexane to yield the pure product (Scheme 1, Table 7)
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