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[ CAS No. 50548-45-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50548-45-3
Chemical Structure| 50548-45-3
Structure of 50548-45-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 50548-45-3 ]

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Product Details of [ 50548-45-3 ]

CAS No. :50548-45-3 MDL No. :MFCD00094238
Formula : C12H7BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :WUYYVOWEBMOELQ-UHFFFAOYSA-N
M.W : 247.09 Pubchem ID :190542
Synonyms :

Calculated chemistry of [ 50548-45-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.42
TPSA : 13.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 4.57
Log Po/w (WLOGP) : 4.35
Log Po/w (MLOGP) : 3.5
Log Po/w (SILICOS-IT) : 4.12
Consensus Log Po/w : 3.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.94
Solubility : 0.00285 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble
Log S (Ali) : -4.57
Solubility : 0.00666 mg/ml ; 0.000027 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.82
Solubility : 0.000374 mg/ml ; 0.00000151 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.72

Safety of [ 50548-45-3 ]

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

Application In Synthesis of [ 50548-45-3 ]

* 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 [ 50548-45-3 ]

[ 50548-45-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 50548-45-3 ]
  • [ 50548-40-8 ]
  • 2
  • [ 50548-45-3 ]
  • [ 54470-37-0 ]
  • 3
  • [ 50548-45-3 ]
  • [ 42747-98-8 ]
  • 4
  • [ 667937-51-1 ]
  • [ 50548-45-3 ]
  • 5
  • [ 50548-39-5 ]
  • [ 50548-45-3 ]
YieldReaction ConditionsOperation in experiment
95% With sodium hydride; In N,N-dimethyl-formamide; at 0 - 100℃; for 1.33333h; General procedure: Compound A-2 (40.0 g, 132.7 mmol) was dissolved in distilled dimethylformamide (400 mL). It cooled to 0 ,Sodium hydride (3.5 g, 145.9 mmol) was slowly added dropwise thereto. The mixture was stirred for 20 minutes and then at 100 ° C for 1 hour. After completion of the reaction, the reaction mixture was cooled to room temperature,Ethanol (100 mL) was slowly added.The mixture was distilled under reduced pressure, and the resulting mixture was extracted with chloroform,And recrystallized from ethyl acetate to obtain Compound A-3 (30.3 g, yield 81percent).
95% With sodium hydride; In N,N-dimethyl-formamide; at 0 - 100℃; for 1.3h; General procedure: Compound A-2 (40.0 g, 132.7 mmol) was dissolved in distilled dimethylformamide (400 mL)Respectively. It cooled to 0 , sodium hydride here(3.5 g, 145.9 mmol) was slowly added dropwise.Stir for 20 minutes and then stir at 100 for 1 hour. After the reaction was completed, the reaction mixture was cooled to room temperature, and ethanol (100 mL) was slowly added thereto. The mixture was vacuum distilled, and the resulting mixture was recrystallized from chloroform and ethyl acetate to obtain Compound A-3 (30.3 g, yield 81percent)It was obtained.
  • 7
  • 2,3-diethynylbenzo[b]furan [ No CAS ]
  • [ 50548-45-3 ]
  • 8
  • [ 3693-22-9 ]
  • [ 50548-45-3 ]
  • 9
  • [ 50548-45-3 ]
  • [ 93533-84-7 ]
  • 10
  • [ 50548-45-3 ]
  • [ 107624-55-5 ]
  • 11
  • [ 50548-43-1 ]
  • [ 50548-45-3 ]
  • 12
  • dibenzofuran-4-carboxylic acid amide [ No CAS ]
  • [ 50548-45-3 ]
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