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[ CAS No. 171663-13-1 ] {[proInfo.proName]}

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Chemical Structure| 171663-13-1
Chemical Structure| 171663-13-1
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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 [ 171663-13-1 ]

CAS No. :171663-13-1 MDL No. :MFCD08703139
Formula : C12H16BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BSEVOUCZQOLENZ-UHFFFAOYSA-N
M.W : 286.17 Pubchem ID :11033439
Synonyms :

Calculated chemistry of [ 171663-13-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.66
TPSA : 38.33 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.77
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 3.06
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.0862 mg/ml ; 0.000301 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.0747 mg/ml ; 0.000261 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.6
Solubility : 0.00719 mg/ml ; 0.0000251 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.96

Safety of [ 171663-13-1 ]

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

Application In Synthesis of [ 171663-13-1 ]

* 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 [ 171663-13-1 ]

[ 171663-13-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 144104-59-6 ]
  • [ 171663-13-1 ]
  • [3-(1H-Indol-5-yl)-benzyl]-carbamic acid tert-butyl ester [ No CAS ]
  • 2
  • [ 147621-18-9 ]
  • [ 171663-13-1 ]
  • [3-(1H-Indol-6-yl)-benzyl]-carbamic acid tert-butyl ester [ No CAS ]
  • 3
  • [ 210889-31-9 ]
  • [ 171663-13-1 ]
  • [3-(1H-Indol-7-yl)-benzyl]-carbamic acid tert-butyl ester [ No CAS ]
  • 4
  • [ 171663-13-1 ]
  • 2-benzenesulfonylamino-3-[(5-bromo-thiophene-2-carbonyl)-amino]-propionic acid <i>tert</i>-butyl ester [ No CAS ]
  • [ 603126-93-8 ]
  • 5
  • [ 171663-13-1 ]
  • 3-[(5-bromo-thiophene-2-carbonyl)-amino]-2-(2,4,6-trimethyl-benzenesulfonylamino)-propionic acid <i>tert</i>-butyl ester [ No CAS ]
  • 3-({5-[3-(<i>tert</i>-butoxycarbonylamino-methyl)-phenyl]-thiophene-2-carbonyl}-amino)-2-(2,4,6-trimethyl-benzenesulfonylamino)-propionic acid <i>tert</i>-butyl ester [ No CAS ]
  • 6
  • [ 73183-34-3 ]
  • [ 171663-13-1 ]
  • [ 832114-05-3 ]
YieldReaction ConditionsOperation in experiment
86.5% With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; at 80℃; Bis(pinacolato) diboron (588mg, 2.0 mmol), reactant (286 mg, 1.0 mmol), potassium carbonate (276 mg, 2.0 mmol) and PdC12(dppf)CH2Cl2 (25 mg, 0.03 mmol) were added to a reaction flask which was purged thoroughly with N2. 10ml of dried dioxane was added via syringe and the reaction was heated to 80 0C for overnight. After LC-MS showed the reaction was complete, the solution was then cooled to room temperature and filtered and concentrated. Purification by chromatography (0-10% EtOAc: hexane), giving 288 mg of product as a white solid, yield: 86.5%. m/z 334 (M+H+).
83% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In dimethyl sulfoxide; at 80℃; for 4h;Inert atmosphere; In the three-neck flask was added Intermediate j (10mmol),Pinacol diborate (2.67g, 10.5mmol),Potassium acetate (2.9g, 30mmol), [1,1'-bis(diphenylphosphine)ferrocene]palladium dichloromethane complex (245mg, 0.3mmol), protected by nitrogen, Add 15mL of dimethyl sulfoxide, and react at 80 C for 4 hours. Water was added after cooling, extraction with ethyl acetate, washing with saturated brine, and drying with anhydrous sodium sulfate. Column chromatography was used to obtain 2.76 g of intermediate k as a white solid
  • 7
  • [ 171663-13-1 ]
  • [ 603127-41-9 ]
  • 8
  • [ 171663-13-1 ]
  • 3-[5-(3-aminomethyl-phenyl)-thiophene-2-carbonyl]-amino}-2-(2,4,6-trimethyl-benzenesulfonylamino)-propionic acid <i>tert</i>-butyl ester [ No CAS ]
  • 9
  • [ 171663-13-1 ]
  • [ 312760-23-9 ]
  • 10
  • [ 171663-13-1 ]
  • (S)-2-Benzenesulfonylamino-3-[5-(3-guanidinomethyl-phenyl)-thiophene-2-carbonyl]-amino}-propionic acid; compound with trifluoro-acetic acid [ No CAS ]
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