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[ CAS No. 78495-63-3 ] {[proInfo.proName]}

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Chemical Structure| 78495-63-3
Chemical Structure| 78495-63-3
Structure of 78495-63-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 78495-63-3 ]

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Product Details of [ 78495-63-3 ]

CAS No. :78495-63-3 MDL No. :MFCD02179483
Formula : C7H8BFO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XOVMDVZAWWQSDC-UHFFFAOYSA-N
M.W : 169.95 Pubchem ID :3294524
Synonyms :
Chemical Name :2-Fluoro-6-methoxyphenylboronic acid

Calculated chemistry of [ 78495-63-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.72
TPSA : 49.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : -0.07
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : -0.32
Consensus Log Po/w : 0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 3.4 mg/ml ; 0.02 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 5.03 mg/ml ; 0.0296 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 3.48 mg/ml ; 0.0205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 78495-63-3 ]

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

Application In Synthesis of [ 78495-63-3 ]

* 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 [ 78495-63-3 ]

[ 78495-63-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 38573-88-5 ]
  • [ 78495-63-3 ]
  • 1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With potassium fluoride; tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; In tetrahydrofuran; water; toluene; at 60℃; for 18h; a) 1-Bromo-2,3-difluorobenzene (3.00 g, 15.45 mmol)and 2-fluoro-6-methoxybenzeneboronic acid (3.96 g, 23.32 mmol) were dissolved in THF (78 mL). To thissolution potassium fluoride (2.71 g, 46.64 mmol) dissolved in water (8 mL) was added. Tothis solution tris(dibenzylideneacetone)dipalladium (0) (Pd2(dba)3) (711 mg, 0.78 mmol) and 1 M tri-tert-butylphosphine (tBu3P) in toluene (1.55 mL) were added, and then the mixturewas stirred at 60 °C for 18 h. After the reaction mixture was cooled to room temperature, a solid was removed by filtration. To the filtrate was water added, and the aqueous layer wasextracted with tert-butyl methyl ether. The combined organic layer was washed with brine.After drying over MgSO4, the solvent was removed under reduced pressure to give yellowish oil. The crude product was purified by column chromatography on silica gel eluting with a mixed solvent of heptane and tert-butyl methyl ether (95:5) to yield 2.33 g (63percent) of 1,2- difluoro-3-(2-fluoro-6-methoxy-phenyl)benzene (C-i) as a yellow oil.1HNMR (300 MHz, CDCI3): 6 7.40-7.33 (m, 2H), 7.25-7.10 (m, 3H), 6.85-6.80 (m, 2H),3.82 (s, 3H)
  • 2
  • [ 126717-59-7 ]
  • [ 78495-63-3 ]
  • 3-(2-fluoro-6-methoxyphenyl)-6-methoxy-2-methylpyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
3.41 g With bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II); sodium carbonate; In 1,2-dimethoxyethane; water; at 110℃; for 1.5h;Microwave irradiation; A mixture of <strong>[126717-59-7]3-bromo-6-methoxy-2-picoline</strong> (CAS No. 126717-59-7) (1 g, 4.95 mmol, 1 equivalent), (2-fluoro-6-methoxyphenyl)boronic acid (CAS No. 78495-63-3) (925 mg, 5.44 mmol, 1.1 equivalents), (Ataphos)2PdCl2 (175 mg, 0.247 mmol, 0.05 equivalents), sodium carbonate (787 mg, 7.42 mmol, 1.5 equivalents), DME (15 mL) and water (5 mL) was reacted in a microwave reactor at 110 C. for 1.5 hours. A total of four similar reactions were performed, and then worked up together. To the reaction mixture was added water, and the mixture was extracted with ethyl acetate. The organic layer was washed sequentially with water and a saturated aqueous sodium chloride solution. The organic layer was dried over sodium sulfate, filtered, and then concentrated under reduced pressure. The residue was purified with silica gel column chromatography (NH silica gel on silica gel, 0%-20% ethyl acetate/n-heptane) to afford the title compound (3.41 g). 1H-NMR (400 MHz, CDCl3) delta (ppm): 2.26 (s, 3H), 3.77 (s, 3H), 3.96 (s, 3H), 6.59-6.69 (m, 1H), 6.74-6.83 (m, 2H), 7.30 (td, J=8.4, 6.6 Hz, 1H), 7.37 (d, J=8.6 Hz, 1H).
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