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[ CAS No. 398-36-7 ] {[proInfo.proName]}

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Chemical Structure| 398-36-7
Chemical Structure| 398-36-7
Structure of 398-36-7 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Guo, Sheng ; Wu, Yifan ; Luo, Shao-Xiong Lennon , et al. DOI:

Abstract: Heterogenous catalysts with confined nanoporous catalytic sites are shown to have high activity and size selectivity. A solution-processable nanoporous organic polymer (1-BPy-Pd) catalyst displays high catalytic performance (TON > 200K) in the heterogeneous Suzuki–Miyaura coupling (SMC) reaction and can be used for the preparation of the intermediates in the synthesis of pharmaceutical agents. In comparison to the homogeneous catalyst analogue (2,2′-BPy)PdCl2, the heterogenous system offers size-dependent catalytic activity when bulkier substrates are used. Furthermore, the catalyst can be used to create catalytic impellers that simplify its use and recovery. We found that this system also works for applications in heterogenous Heck and nitroarenes reduction reactions. The metal-binding nanoporous polymer reported here represents a versatile platform for size-selective heterogeneous and recyclable catalysts.

Keywords: nanoporous organic polymer ; heterogeneous catalyst ; Suzuki?Miyaura coupling reaction ; size-selective reaction ; catalyst processing

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Product Details of [ 398-36-7 ]

CAS No. :398-36-7 MDL No. :MFCD03412287
Formula : C13H9F3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OUMKBAHMPRLISR-UHFFFAOYSA-N
M.W : 222.21 Pubchem ID :9877863
Synonyms :

Calculated chemistry of [ 398-36-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.88
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 5.15
Log Po/w (WLOGP) : 5.52
Log Po/w (MLOGP) : 4.81
Log Po/w (SILICOS-IT) : 4.51
Consensus Log Po/w : 4.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.89
Solubility : 0.00289 mg/ml ; 0.000013 mol/l
Class : Moderately soluble
Log S (Ali) : -4.9
Solubility : 0.00283 mg/ml ; 0.0000127 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.81
Solubility : 0.000346 mg/ml ; 0.00000156 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.62

Safety of [ 398-36-7 ]

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

Application In Synthesis of [ 398-36-7 ]

* 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 [ 398-36-7 ]

[ 398-36-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 4107-98-6 ]
  • [ 398-36-7 ]
  • 4-([1,1'-biphenyl]-4-ylmethyl)-N,N-diisopropylaniline [ No CAS ]
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