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[ CAS No. 1582-24-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1582-24-7
Chemical Structure| 1582-24-7
Structure of 1582-24-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1582-24-7 ]

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Product Details of [ 1582-24-7 ]

CAS No. :1582-24-7 MDL No. :MFCD01074663
Formula : C6H2BF5O2 Boiling Point : -
Linear Structure Formula :(HO)2B(C6F5) InChI Key :VASOMTXTRMYSKD-UHFFFAOYSA-N
M.W : 211.88 Pubchem ID :2775922
Synonyms :

Calculated chemistry of [ 1582-24-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.06
TPSA : 40.46 ?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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 1.52
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.21 mg/ml ; 0.00572 mol/l
Class : Soluble
Log S (Ali) : -1.78
Solubility : 3.51 mg/ml ; 0.0166 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.431 mg/ml ; 0.00203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 1582-24-7 ]

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

Application In Synthesis of [ 1582-24-7 ]

* 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 [ 1582-24-7 ]

[ 1582-24-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 363-52-0 ]
  • [ 1582-24-7 ]
  • [ 1229627-69-3 ]
  • 2
  • [ 103-82-2 ]
  • [ 599-67-7 ]
  • [ 528-75-6 ]
  • [ 60-12-8 ]
  • [ 1582-24-7 ]
  • [ 104-94-9 ]
  • [ 126-30-7 ]
  • [ 530-48-3 ]
  • [ 354538-06-0 ]
  • [ 102-20-5 ]
  • [ 1262967-46-3 ]
  • 3
  • [ 955964-73-5 ]
  • [ 1582-24-7 ]
  • 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)benzo[c][1,2,5]thiadiazole [ No CAS ]
  • C88H92F10N4O4S3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% General procedure: Di-thien-BTZ (70.00mg, 0.235mmol, 1 eq) and di-Br-EH-carbazole (822.00mg, 1.88mmol, 8 eq) were dissolved in 10mL of DMAc, in a round bottom flask equipped with a stirring bar and a reflux condenser, under inert atmosphere, followed by the addition of CH3COOK (78mg, 0.7mmol, 3 eq) and Pd(OAc)2 (1.00mg, 3.50 mumol, 0.015 eq). The mixture was refluxed for 24hr, cooled at RT and a solution of perfluorophenyl boronic acid (104.60mg, 0.49mmol, 2.1 eq) in 0.6mL of DMAc was then added for another 24hr under reflux. After cooling at RT, the mixture was poured into 50mL of MeOH, stirred for 2hr, filtered and consecutively washed with boiling petroleum ether, MeOH, H2O and again with MeOH, before drying under vacuum at 45°C for 18h. Yield 58percent.
  • 4
  • [ 955964-73-5 ]
  • [ 1582-24-7 ]
  • [ 165190-76-1 ]
  • C84H88F10N4S3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% General procedure: Di-thien-BTZ (70.00mg, 0.235mmol, 1 eq) and di-Br-EH-carbazole (822.00mg, 1.88mmol, 8 eq) were dissolved in 10mL of DMAc, in a round bottom flask equipped with a stirring bar and a reflux condenser, under inert atmosphere, followed by the addition of CH3COOK (78mg, 0.7mmol, 3 eq) and Pd(OAc)2 (1.00mg, 3.50 mumol, 0.015 eq). The mixture was refluxed for 24hr, cooled at RT and a solution of perfluorophenyl boronic acid (104.60mg, 0.49mmol, 2.1 eq) in 0.6mL of DMAc was then added for another 24hr under reflux. After cooling at RT, the mixture was poured into 50mL of MeOH, stirred for 2hr, filtered and consecutively washed with boiling petroleum ether, MeOH, H2O and again with MeOH, before drying under vacuum at 45°C for 18h. Yield 58percent.
  • 5
  • [ 53848-17-2 ]
  • [ 1582-24-7 ]
  • C13H8F5N [ No CAS ]
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