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[ CAS No. 2350-89-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2350-89-2
Chemical Structure| 2350-89-2
Structure of 2350-89-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2350-89-2 ]

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Product Details of [ 2350-89-2 ]

CAS No. :2350-89-2 MDL No. :MFCD00008620
Formula : C14H12 Boiling Point : -
Linear Structure Formula :C6H5C6H4CHCH2 InChI Key :HDBWAWNLGGMZRQ-UHFFFAOYSA-N
M.W : 180.25 Pubchem ID :16883
Synonyms :

Calculated chemistry of [ 2350-89-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.97
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 5.04
Log Po/w (WLOGP) : 3.89
Log Po/w (MLOGP) : 5.24
Log Po/w (SILICOS-IT) : 4.4
Consensus Log Po/w : 4.24

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.64
Solubility : 0.00418 mg/ml ; 0.0000232 mol/l
Class : Moderately soluble
Log S (Ali) : -4.78
Solubility : 0.00298 mg/ml ; 0.0000165 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.36
Solubility : 0.000789 mg/ml ; 0.00000438 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.79

Safety of [ 2350-89-2 ]

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 [ 2350-89-2 ]

* 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 [ 2350-89-2 ]

[ 2350-89-2 ] Synthesis Path-Downstream   1~4

  • 3
  • [ 2350-89-2 ]
  • [ 69655-76-1 ]
  • octakis[2-(4-biphenyl)ethenyl]octasilsesquioxane [ No CAS ]
  • 4
  • [ 2350-89-2 ]
  • [ 69655-76-1 ]
  • octakis[2-(4-biphenyl)ethenyl]octasilsesquioxane [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% Example XIIA 5 mL reactor, equipped with a magnetic stirrer, a reflux condenser with an attachment enabling the reaction system to be connected to a vacuum-and-gas line was filled under inert gas with 0.01 g (1.58 10'5 mol) <strong>[69655-76-1]octavinylsilsesquioxane</strong>, followed, in the following order, with 3 mL methylene chloride and 0.015 mL (1.26*10"4 mol) 4- chlorostyrene. The reaction mixture was warmed to 45°C while stirring continuously. Then 0.0009 g (1.26x 10"6 mol) [chlorohydridocarbonylbis(tricyclohexyl- phosphine)ruthenium(II)] was added to the mixture and 5 minutes later 0.0006 g (6.32x 10"6 mol) copper(I) chloride was introduced. The reaction mixture was heated for24 hours at a temperature of 45°C. Then the solvent was subjected to vacuum evaporation and the residue was dissolved in a mixture of hexane and methylene chloride at a ratio by volume of hexane : CH2C12 = 10: 1 and transferred to a silica- packed chromatographic column to purify the product. This produced octakis[2-(4- chlorophenyl)ethenyl]octasilsesquioxane in the form of white powder with a yield of 94percent. Melting range: 300-302°C.lH NMR (C6D6, ppm): delta = 6.44 (d, 8H, J = 19.0 Hz, =CHSi), 6.97 (s, 32H, C6H4-C1),7.53 (d, 8H, J = 19.0 Hz, =CH-Ar)13C NMR (C6D6, ppm): delta = 117.9 (=CHSi), 128.5 (o-C of CeiijCl), 129.2 (m-C of C6H4C1), 135.5 (ipso-C at CI of Q^Cl), 135.7 (ipso-C of C6H4C1), 149.1(=CHAr)29Si NMR (C6D6, ppm): delta = -78.06APPI-MS: m/z ([M+H]+, percent intensity): 1512 (23), 1513 (26), 1514 (57), 1515 (79), 1516 (92), 1517 (95), 1518 (100), 1520 (80), 1521 (65), 1522 (46), 1523 (32), 1524 (20), 1525 (13)
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