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[ CAS No. 789-25-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 789-25-3
Chemical Structure| 789-25-3
Structure of 789-25-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 789-25-3 ]

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Product Citations

Product Details of [ 789-25-3 ]

CAS No. :789-25-3 MDL No. :MFCD00003003
Formula : C18H16Si Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 260.41 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 789-25-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 85.38
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.12
Log Po/w (XLOGP3) : 5.32
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 5.16
Log Po/w (SILICOS-IT) : 3.61
Consensus Log Po/w : 3.83

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.31
Solubility : 0.00128 mg/ml ; 0.00000491 mol/l
Class : Moderately soluble
Log S (Ali) : -5.07
Solubility : 0.00221 mg/ml ; 0.00000848 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.54
Solubility : 0.00000754 mg/ml ; 0.000000029 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.34

Safety of [ 789-25-3 ]

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

Application In Synthesis of [ 789-25-3 ]

* 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 [ 789-25-3 ]

[ 789-25-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 15508-76-6 ]
  • [ 789-25-3 ]
  • [ 1520-44-1 ]
  • 2
  • [ 7782-65-2 ]
  • [ 574-12-9 ]
  • [ 789-25-3 ]
  • Ge(C6H5)3*C6H5C9H5O2 [ No CAS ]
  • 3
  • [ 7440-31-5 ]
  • [ 574-12-9 ]
  • [ 789-25-3 ]
  • Sn(C6H5)3*C6H5C9H5O2 [ No CAS ]
  • 4
  • [ 1034287-04-1 ]
  • [ 789-25-3 ]
  • C32H33BO2Si [ No CAS ]
  • C32H33BO2Si [ No CAS ]
YieldReaction ConditionsOperation in experiment
With platinum(0)-1,3-divinyl-1,1,3,3-tetramethyldisiloxane complex; In toluene; at 100℃; for 24h;Green chemistry; General procedure: A silane and an appropriate alkyne were placed in a 25cm3 round bottom flask equipped with a stirrer and a glass stopper. The reagents were dissolved in toluene or THF and Karstedt?s catalyst was added. Subsequently, the reaction mixture was heated to 60C or 100C, depending on the reaction. Samples of the reaction mixture were collected in intervals, and the conversion of SiH was determined by 1H NMR and GC-MS. Then the reactions were repeated in determined reaction time, and the resulting mixtures were isolated by the evaporation of the solvent under vacuum. Products were characterized by 1H, 13C, 29Si NMR, GC-MS analysis. The platinum residue was removed by filtration of petroleum ether solution through silica gel. After evaporation of solvents, the products were dried for 6h under vacuum. Isolated products were characterized by 1H, 13C, 29Si NMR, GC-MS. For new compounds, elemental analysis was performed as well.
  • 5
  • [ 106-86-5 ]
  • [ 789-25-3 ]
  • C26H28OSi [ No CAS ]
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