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[ CAS No. 433939-27-6 ] {[proInfo.proName]}

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Chemical Structure| 433939-27-6
Chemical Structure| 433939-27-6
Structure of 433939-27-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 433939-27-6 ]

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Product Citations

Product Details of [ 433939-27-6 ]

CAS No. :433939-27-6 MDL No. :MFCD07783710
Formula : C6H4BrFO Boiling Point : No data available
Linear Structure Formula :- InChI Key :JCPJGUPQZDEZQH-UHFFFAOYSA-N
M.W : 191.00 Pubchem ID :21904636
Synonyms :

Calculated chemistry of [ 433939-27-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.12
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.189 mg/ml ; 0.00099 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.718 mg/ml ; 0.00376 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.211 mg/ml ; 0.00111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 433939-27-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 433939-27-6 ]

* 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 [ 433939-27-6 ]

[ 433939-27-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 433939-27-6 ]
  • [ 55876-84-1 ]
  • [ 1417421-48-7 ]
YieldReaction ConditionsOperation in experiment
77% With potassium carbonate; In acetonitrile; at 85℃; for 1h; Example 15. Synthesis of 1-546-1. Into a 50-mL round-bottom flask, was placed <strong>[55876-84-1]methyl 5-(bromomethyl)picolinate</strong> (500 mg, 2.17 mmol, 1.00 equiv), 3-bromo-5-fluorophenol (440 mg, 2.30 mmol, 1.06 equiv), CH3CN (6 mL), and potassium carbonate (900 mg, 6.52 mmol, 3.00 equiv). The resulting solution was stirred for 60 min at 85°C. The mixture was concentrated under vacuum and the residue was diluted with 20 mL of H20. The resulting solution was extracted with 3x20 mL of ethyl acetate and the organic layers combined and dried over anhydrous sodium sulfate. The solids were filtered out. The resulting mixture was concentrated under vacuum. This resulted in 0.62 g (77percent) of methyl 5-((3-bromo-5- fluorophenoxy)methyl)picolinate as a yellow solid.LC-MS: ( +
  • 2
  • [ 433939-27-6 ]
  • [ 19047-31-5 ]
  • [ 1523565-36-7 ]
YieldReaction ConditionsOperation in experiment
71% With potassium carbonate; In acetone; at 60℃; for 16h; A solution of <strong>[19047-31-5]2-chloro-N-cyclopropylacetamide</strong> (2.8 g, 20.9 mmol), 3-bromo- 5-fluorophenol (4.0 g, 20.9 mmol) and K2CO3 (4.3 g, 31.4 mmol) in 40 mL of acetone was heated at 60 C for 16 h. The mixture was filtered and concentrated to give a residue, which was purified by column chromatography (PE/EA, 3/1) to give the title compound (4.3 g, 71%) as a yellow solid, m/e 288 (M+H)+.
71% With potassium carbonate; In acetone; at 60℃; for 16h; Example 84 2-(3-Bromo-5-fluorophenoxy)-N-cyclopropylacetamide A solution of <strong>[19047-31-5]2-chloro-N-cyclopropylacetamide</strong> (2.8 g, 20.9 mmol), 3-bromo-5- fluorophenol (4.0 g, 20.9 mmol) and K2CO3 (4.3 g, 31.4 mmol) in 40 mL of acetone was heated at 60 C for 16 h. The mixture was filtered and concentrated to give a residue, which was purified by column chromatography (PE/EA, 3/1) to give the title compound (4.3 g, 71%) as a yellow solid, m/e 288 (M+H)+.
  • 3
  • [ 433939-27-6 ]
  • [ 558-42-9 ]
  • 1-(3-bromo-5-fluorophenoxy)-2-methylpropan-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
38% With sodium hydroxide; In water; at 120℃; for 120h; To 3-bromo-5-fluoro-phenol (9.0 g, 47 mmol), and 1-chloro-2-methyl-propan-2-ol (5.116 g, 47.12 mmol), aqueous sodium hydroxide (37.69 g, 94.24 mmol) was added and the reaction mixture was heated at 120° C. for 5 days in a pressure vessel. The reaction was cooled and then extracted three times with ethyl acetate. The combined organic layer was dried over sodium sulfate, filtered, and the solvent was evaporated under reduced pressure. The crude product was purified on 220 g of silica gel utilizing a gradient of 0 to 10percent ethyl acetate in dichloromethane. The impure product was repurified on 220 g of gold silica gel utilizing a gradient of 0 to 10percent ethyl acetate in dichloromethane to yield 1-(3-bromo-5-fluoro-phenoxy)-2-methyl-propan-2-ol (4.75 g, 18.0 mmol, 38percent). ESI-MS m/z calc. 262.00046. found 263.0 (M+1)+. Retention time: 1.57 minutes (3 min run).
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