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[ CAS No. 50638-47-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50638-47-6
Chemical Structure| 50638-47-6
Structure of 50638-47-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 50638-47-6 ]

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Product Details of [ 50638-47-6 ]

CAS No. :50638-47-6 MDL No. :MFCD00128076
Formula : C7H6BrClO Boiling Point : No data available
Linear Structure Formula :- InChI Key :FPIQNBOUYZLESW-UHFFFAOYSA-N
M.W : 221.48 Pubchem ID :3016537
Synonyms :

Calculated chemistry of [ 50638-47-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.64
TPSA : 9.23 ?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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0532 mg/ml ; 0.00024 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.182 mg/ml ; 0.00082 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0221 mg/ml ; 0.0001 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 50638-47-6 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 50638-47-6 ]

* 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 [ 50638-47-6 ]

[ 50638-47-6 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 473-34-7 ]
  • [ 104-92-7 ]
  • [ 50638-47-6 ]
  • 2
  • [ 104-92-7 ]
  • [ 50638-47-6 ]
YieldReaction ConditionsOperation in experiment
60% With ammonium persulfate; N-chloro-succinimide; oxygen; methylene green; In acetonitrile; at 20℃; for 24h;Irradiation; General procedure: To an oven-dried flask was added a magnetic stir bar, methylene green (9.1 mg, 0.05 equiv, 0.025 mmol), ammonium peroxodisulfate (11.4 mg, 0.1 equiv, 0.05 mmol), arene/heteroarene (1 equiv, 0.5 mmol), acetonitrile (2.5 mL), and then N-chlorosuccinimide (73.4 mg, 1.1 equiv, 0.55 mmol). The reaction mixture was stirred open to air at room temperature (20 C) in a white LED chamber for 24 h. For substrates that produced a mixture of mono- and dibrominated products upon full conversion, 2.2 equivalents (1.1 mmol) of N-chlorosuccinimide was employed. Upon completion of the reaction, the crude mixture was evaporated under pressure and the chlorinated product was isolated via column chromatography on silica gel.
  • 3
  • [ 766-51-8 ]
  • [ 50638-47-6 ]
YieldReaction ConditionsOperation in experiment
99% With N-Bromosuccinimide; iodine; In acetonitrile; for 12h;Darkness; General procedure: To a reaction tube charged with NBS (1.5 equiv, 0.3 mmol), catalyst (10 mol%, 0.02 mmol) and CH3CN (1.0 mL),was added para-chloroanisole 1a (0.2 mmol). After being stirred at room temperature for 12 h in dark, the reaction was quenched by saturated aq. solution of Na2S2O3 (2 mL). The resulting mixture was extracted by ethyl acetate (3 5 mL). The combined organic extracts were washed by brine (10 mL), dried over Na2SO4 and filtered through a pad of Celite. The filtrate was concentrated under reduced pressure and the residuewas purified by flash chromatography on a silica gel column with petroleum ether/dichloromethane (5:1) as the eluent to give 4.3.1. 2-Bromo-4-chloroanisole (2a)
  • 4
  • [ 50638-47-6 ]
  • [ 15719-64-9 ]
  • [ 37908-96-6 ]
  • 5
  • [ 50638-47-6 ]
  • [ 3964-56-5 ]
  • 6
  • [ 50638-47-6 ]
  • [ 103-84-4 ]
  • [ 17802-24-3 ]
  • 8
  • [ 104-92-7 ]
  • [ 50638-47-6 ]
  • [ 19240-91-6 ]
  • [ 83801-98-3 ]
  • 9
  • [ 35431-26-6 ]
  • [ 50638-47-6 ]
  • [ 117653-32-4 ]
  • 10
  • [ 50638-47-6 ]
  • [ 3282-30-2 ]
  • 1-(3-Chloro-4-methoxy-phenyl)-2,2-dimethyl-propan-1-one [ No CAS ]
  • 11
  • [ 104-92-7 ]
  • [ 50638-47-6 ]
  • [ 98273-59-7 ]
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