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[ CAS No. 17865-11-1 ] {[proInfo.proName]}

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Chemical Structure| 17865-11-1
Chemical Structure| 17865-11-1
Structure of 17865-11-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17865-11-1 ]

CAS No. :17865-11-1 MDL No. :MFCD00093348
Formula : C9H15BO2Si Boiling Point : -
Linear Structure Formula :(CH3)3SiC6H4B(OH)2 InChI Key :NRPZMSUGPMYBCQ-UHFFFAOYSA-N
M.W : 194.11 Pubchem ID :1710
Synonyms :

Calculated chemistry of [ 17865-11-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.25
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : -0.09
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : -1.09
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.239 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.144 mg/ml ; 0.000741 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.538 mg/ml ; 0.00277 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.45

Safety of [ 17865-11-1 ]

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 [ 17865-11-1 ]

* 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 [ 17865-11-1 ]

[ 17865-11-1 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 74137-36-3 ]
  • [ 17865-11-1 ]
  • [ 1200799-36-5 ]
  • 2
  • [ 88-12-0 ]
  • [ 383-62-0 ]
  • [ 17865-11-1 ]
  • ethyl 2,2-difluoro-4-(2-oxopyrrolidin-1-yl)-4-(4-(trimethylsilyl)phenyl)butanoate [ No CAS ]
  • 3
  • [ 1753-75-9 ]
  • [ 17865-11-1 ]
  • 5-(4-trimethylsilylphenyl)benzo[c][1,2,5]thiadiazole [ No CAS ]
  • 4
  • [ 17865-11-1 ]
  • [ 171408-84-7 ]
  • 2,7-bis-(4-(trimethylsilyl)phen-1-yl)-9,9’-spirobifluorene [ No CAS ]
  • 5
  • [ 1798-06-7 ]
  • [ 17865-11-1 ]
  • C17H20O2Si [ No CAS ]
  • 7
  • [ 16657-07-1 ]
  • [ 17865-11-1 ]
  • 4-(4-trimethylsilylphenyl)indene [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate; triphenylphosphine; In 1,2-dimethoxyethane; water; at 90℃; for 4h; In a 200 mL glass reaction vessel,16 g (75.4 mmol) of tripotassium phosphate, 42 mL of distilled water, 42 mL of 1,2-dimethoxyethane (DME), 5.0 g (25.8 mmol) of 4-trimethylsilylphenylboronic acid,4.19 g (21.5 mmol) of 7-bromo-1 H-indene,420 mg (0.60 mmol) of dichlorobis (triphenylphosphine) palladium and 313 mg (1.19 mmol) of triphenylphosphine were sequentially added, followed by heating under reflux at 90 C. for 4 hours. After being released to room temperature, the reaction solution was poured into 50 mL of distilled water, transferred to a separating funnel, and extracted three times with hexane. The hexane solution was washed with saturated brine and steamAfter washing three times with distilled water, drying with sodium sulfate, sodium sulfate was filtered, the solvent was distilled off under reduced pressure, and the residue was purified by silica gel column chromatography (developing solvent, hexane / diisopropyl ether = 20: 1)To obtain 5.69 g (yield: 100%) of 4- (4-trimethylsilylphenyl) indene as a colorless oil.
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