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[ CAS No. 1529-17-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 1529-17-5
Chemical Structure| 1529-17-5
Structure of 1529-17-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1529-17-5 ]

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Product Details of [ 1529-17-5 ]

CAS No. :1529-17-5 MDL No. :MFCD00053666
Formula : C9H14OSi Boiling Point : No data available
Linear Structure Formula :- InChI Key :OJAJJFGMKAZGRZ-UHFFFAOYSA-N
M.W : 166.29 Pubchem ID :73720
Synonyms :

Calculated chemistry of [ 1529-17-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.42
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) : -4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 3.32
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 2.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.097 mg/ml ; 0.000583 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.107 mg/ml ; 0.000645 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.067 mg/ml ; 0.000403 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.82

Safety of [ 1529-17-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1529-17-5 ]

* 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 [ 1529-17-5 ]

[ 1529-17-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1529-17-5 ]
  • [ 369-57-3 ]
  • [ 101-84-8 ]
  • [ 420-56-4 ]
  • [ 1095-03-0 ]
  • 2
  • [ 1529-17-5 ]
  • [ 1194-02-1 ]
  • [ 3096-81-9 ]
YieldReaction ConditionsOperation in experiment
78% Under a nitrogen atmosphere, 370 mg (2.42 mmol) of CsF, previously activated with sodium hydroxide, were suspended in 5 ml of DMF and stirred for 30 min. Then, 1.01 g (8.34 mmol) of 4-fluorobenzonitrile were added. After 10 min 1.50 ml (8.34 mmol) of phenoxytrimethylsilane were added, and the mixture was stirred at room temperature for 42 hr. For workup, most of the DMF was removed under vacuum (oil pump), and then 15 ml of water and 25 ml of diethyl ether were added to the reaction mixture. The organic phase was separated, the aqueous phase was extracted with diethyl ether, the organic phases were combined, washed several times with water and dried over magnesium sulfate, and the solvent was removed under vacuum. A red oil is obtained, from which the product crystallizes in form of colorless needles.Yield: 1.27 g (6.51 mmol, 78%), appearance: colorless crystalline solid.
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Technical Information

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