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[ CAS No. 2042-37-7 ] {[proInfo.proName]}

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Chemical Structure| 2042-37-7
Chemical Structure| 2042-37-7
Structure of 2042-37-7 * 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 [ 2042-37-7 ]

CAS No. :2042-37-7 MDL No. :MFCD00001772
Formula : C7H4BrN Boiling Point : -
Linear Structure Formula :- InChI Key :AFMPMSCZPVNPEM-UHFFFAOYSA-N
M.W : 182.02 Pubchem ID :16272
Synonyms :

Calculated chemistry of [ 2042-37-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.86
TPSA : 23.79 ?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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.251 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.805 mg/ml ; 0.00442 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0842 mg/ml ; 0.000462 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 2042-37-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2042-37-7 ]

* 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 [ 2042-37-7 ]

[ 2042-37-7 ] Synthesis Path-Downstream   1~10

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  • [ 1219036-95-9 ]
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YieldReaction ConditionsOperation in experiment
61% With copper(II) oxide; potassium hydroxide; In N,N-dimethyl acetamide; at 27℃; for 24h;Inert atmosphere; Sealed tube; General procedure: A magnetic stirring bar, nanocrystalline CuO (10 mg, 3 mol %), KOH (112 mg, 2 mmol) and phenol/substituted phenol/ thiophenol (1.2 mmol) were added into an oven-dried flask (25 mL). The flask was sealed with a septum, followed by three cycles of evacuation and filling with dry nitrogen. Then aryl halide (1 mmol) and N,N-dimethyl acetamide (DMAc) (4 mL) were injected through a syringe. The flask was sealed and stirred under nitrogen until the completion of the reaction (as monitored by TLC or GC). The catalyst was recovered from the reaction mixture and washed several times with ethyl acetate. The catalyst-free reaction mixture was quenched with brine solution and the product was extracted with ethyl acetate. The combined organic extracts were dried over anhydrous Na2SO4 and filtered. The filtrate was concentrated and the residue was purified by column chromatography on silica gel (hexane/ethyl acetate, 80/20) to afford the product with high purity.
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  • 10
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  • [ 116838-52-9 ]
  • (S)-2-(1-(1H-pyrrol-1-yl)ethyl)benzonitrile [ No CAS ]
  • 2-(1-(1H-pyrrol-1-yl)ethyl)benzonitrile [ No CAS ]
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