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[ CAS No. 177171-16-3 ] {[proInfo.proName]}

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Chemical Structure| 177171-16-3
Chemical Structure| 177171-16-3
Structure of 177171-16-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 177171-16-3 ]

CAS No. :177171-16-3 MDL No. :MFCD03093884
Formula : C9H15BO2Si Boiling Point : -
Linear Structure Formula :- InChI Key :REMKRZLFPLDTKR-UHFFFAOYSA-N
M.W : 194.11 Pubchem ID :4577181
Synonyms :

Calculated chemistry of [ 177171-16-3 ]

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 Ų

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 : 3.4

Safety of [ 177171-16-3 ]

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

Application In Synthesis of [ 177171-16-3 ]

* 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.

  • Upstream synthesis route of [ 177171-16-3 ]
  • Downstream synthetic route of [ 177171-16-3 ]

[ 177171-16-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 121-43-7 ]
  • [ 17878-47-6 ]
  • [ 594-19-4 ]
  • [ 177171-16-3 ]
YieldReaction ConditionsOperation in experiment
86% With hydrogenchloride In water; pentane Preparative Example 18
3-(Trimethylsilyl)phenylboronic acid (22)
t-Butyllithium (28 cm3, 1.7 M in pentane) was added to a solution of (21) (9.65 g, 42 mmol) in ether (200 cm3) cooled in a dry ice/acetone bath, and the reaction was stirred for 30 minutes.
Trimethyl borate (20 cm3, 170 mmol) was added, and the reaction was stirred for 16 hours, gradually warming to room temperature.
Aqueous hydrochloric acid (3 M, 20 cm3) was added, and the reaction was stirred for a further 2 hours.
Water (200 cm3) was added, and the layers were separated.
The aqueous layer was extracted with ether (3*30 cm3).
The combined organic extracts were washed with brine (300 cm3) and dried over magnesium sulfate, and the solvent was removed to leave a white solid.
The crude product was passed through a plug of silica using light petroleum then ether as the eluent.
The ether band was collected, and the solvent was removed to leave (22) as a brown solid (7.04 g, 86percent).
Reference: [1] Patent: US2008/211391, 2008, A1,
  • 2
  • [ 108-36-1 ]
  • [ 177171-16-3 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2006, vol. 444, p. 95 - 101
  • 3
  • [ 97-94-9 ]
  • [ 17878-47-6 ]
  • [ 177171-16-3 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2006, vol. 444, p. 95 - 101
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