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[ CAS No. 148254-32-4 ] {[proInfo.proName]}

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Chemical Structure| 148254-32-4
Chemical Structure| 148254-32-4
Structure of 148254-32-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 148254-32-4 ]

CAS No. :148254-32-4 MDL No. :MFCD08436979
Formula : C6H3BrClFO Boiling Point : -
Linear Structure Formula :- InChI Key :NQQPSJDOZDIKTE-UHFFFAOYSA-N
M.W : 225.44 Pubchem ID :11447460
Synonyms :

Calculated chemistry of [ 148254-32-4 ]      Expand+

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 : 1.0
Molar Refractivity : 41.13
TPSA : 20.23 ?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) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0613 mg/ml ; 0.000272 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.188 mg/ml ; 0.000834 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0597 mg/ml ; 0.000265 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 148254-32-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 148254-32-4 ]

* 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 [ 148254-32-4 ]

[ 148254-32-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 148254-32-4 ]
  • [ 74-88-4 ]
  • [ 146447-18-9 ]
YieldReaction ConditionsOperation in experiment
90% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 20h; A solution of 5-bromo-2-chloro-4-fluorophenol (1.0 g, 4.4 mmol) in DMF (5 mL) and methyl iodide (0.55 mL, 8.8 mmol) were added to potassium carbonate (1.2 g, 8.9 mmol), followed by stirring at room temperature for 20 hours. After the reaction was completed, water (20 mL) was added to the reaction mixture, and the resultant product was extracted with ether (20 mL*3). The organic layer was washed with a saturated saline solution (20 mL), and dried over anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure, whereby 5-bromo-2-chloro-4-fluoroanisole (0.951 g, yield: 90%) was obtained as a white solid. 1H-NMR (400 MHz, CDCl3): delta3.88 (s, 3H), 7.07 (d, J=5.8 Hz, 1H), 7.19 (d, J=8.0 Hz, 1H). 19F-NMR (376 MHz, CDCl3): delta-116.1 (s, 1F).
90% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 20h; Potassium carbonate (1.2 g, 8.9 mmol) in 5bromo2chloro4fluorophenol(1.0 g, 4.4 mmol) in DMF (5 mL) solutionand methyl iodide (0.55 mL,. 8 .8mmol) was added, and the mixture was stirred for 20 hours at room temperature.After completion of the reaction, water (20 mL) was added to the reaction mixture and extracted with ether (20mL × 3). Theorganic layer was washed with saturated brine (20 mL), dried over anhydrous magnesium sulfate, and the solvent wasdistilled off under reduced pressure, 5-bromo-2-chloro-4-fluoroanisole as a white solid (0.951 g , yield: 90%).
90% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 20h; Potassium carbonate (1.2g, 8.9mmol), 5-bromo-2-chloro-4-fluorophenol (1.0 g, 4.4 mmol) in DMF (5 mL) solution and methyl iodide (0.55mL, 8.8mmol) was added, and the mixture was stirred for 20 hours at room temperature. After completion of the reaction, water (20 mL) was added to the reaction mixture, and extracted with ether (20mL × 3). The organic layer was washed with saturated brine (20 mL), dried over anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure, 5-bromo-2-chloro-4-fluoroanisole as a white solid (0 .951g,Yield: 90%).
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