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[ CAS No. 21524-34-5 ] {[proInfo.proName]}

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Chemical Structure| 21524-34-5
Chemical Structure| 21524-34-5
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Product Citations

Product Citations

Zhou, Tongliang ; Gao, Pengcheng ; Bisz, Elwira , et al. DOI: PubMed ID:

Abstract: We describe the development of [(NHC)Pd(cinnamyl)Cl] complexes of ImPy (ImPy = imidazo[1,5-a]pyridin-3-ylidene) as a versatile class of precatalysts for cross-coupling reactions. These precatalysts feature fast activation to monoligated Pd(0) with 1:1 Pd to ligand ratio in a rigid imidazo[1,5-a]pyridin-3-ylidene template. Steric matching of the C5-substituent and N2-wingtip in the catalytic pocket of the catalyst framework led to the discovery of ImPyMesDipp as a highly reactive imidazo[1,5-a]pyridin-3-ylidene ligand for Pd-catalyzed cross-coupling of nitroarenes by challenging C–NO2 activation. Kinetic studies demonstrate fast activation and high reactivity of this class of well-defined ImPy–Pd catalysts. Structural studies provide full characteristics of this new class of imidazo[1,5-a]pyridin-3-ylidene ligands. Computational studies establish electronic properties of sterically-restricted imidazo[1,5-a]pyridin-3-ylidene ligands. Finally, a scalable synthesis of C5-substituted imidazo[1,5-a]pyridin-3-ylidene ligands through Ni-catalyzed Kumada cross-coupling is disclosed. The method obviates chromatographic purification at any of the steps, resulting in a facile and modular access to ImPy ligands. We anticipate that well-defined [Pd–ImPy] complexes will find broad utility in organic synthesis and catalysis for activation of unreactive bonds.

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Product Details of [ 21524-34-5 ]

CAS No. :21524-34-5 MDL No. :MFCD00051547
Formula : C15H23Br Boiling Point : -
Linear Structure Formula :C6H2(C3H7)3Br InChI Key :FUMMYHVKFAHQST-UHFFFAOYSA-N
M.W : 283.25 Pubchem ID :140846
Synonyms :

Calculated chemistry of [ 21524-34-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.88
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.81
Log Po/w (XLOGP3) : 5.99
Log Po/w (WLOGP) : 5.82
Log Po/w (MLOGP) : 5.57
Log Po/w (SILICOS-IT) : 5.63
Consensus Log Po/w : 5.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.45
Solubility : 0.00101 mg/ml ; 0.00000355 mol/l
Class : Moderately soluble
Log S (Ali) : -5.77
Solubility : 0.000484 mg/ml ; 0.00000171 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.71
Solubility : 0.000547 mg/ml ; 0.00000193 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 21524-34-5 ]

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 [ 21524-34-5 ]

* 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 [ 21524-34-5 ]

[ 21524-34-5 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 21524-34-5 ]
  • [ 105-58-8 ]
  • [ 63846-76-4 ]
  • 2
  • [ 21524-34-5 ]
  • [ 326-64-7 ]
  • (5-chloro-2-trifluoromethoxy-phenyl)-(2,4,6-triisopropyl-phenyl)-amine [ No CAS ]
  • 3
  • [ 13716-10-4 ]
  • [ 21524-34-5 ]
  • [ 36321-73-0 ]
  • [ 857356-94-6 ]
  • 4
  • [ 13716-10-4 ]
  • [ 21524-34-5 ]
  • [ 5100-98-1 ]
  • di-t-butyl-(2'-4'-6'-triisopropyl-3-methyl-[1,1'-biphenyl]-2-yl)phosphine [ No CAS ]
  • 6
  • [ 1455-20-5 ]
  • [ 21524-34-5 ]
  • [ 1044231-47-1 ]
  • 7
  • [ 21524-34-5 ]
  • [ 36321-73-0 ]
  • [ 16523-54-9 ]
  • [ 1070663-80-7 ]
YieldReaction ConditionsOperation in experiment
28% EXAMPLE TEN: Synthesis of Ligand 7; An oven-dried three-neck 250 mL round bottom flask, which was equipped with a magnetic stir bar and charged with magnesium shavings (559 mg, 24.3 mmol), was fitted with a reflux condenser, addition funnel, and glass stopper. The flask was purged with argon and then THF (15 mL) and 2,4,6-triisopropylbromobenzene (2.83 g, 10 mmol) were added via syringe. The reaction mixture was heated to reflux and 1 ,2-dibromethane (40 uL) was added via syringe. The reaction was allowed to stir at reflux for 1 h and then the addition funnel, which was charged with l,2-dibromo-3,4,5,6-tetramethylbenzene (2.92 g, 10 mmol) in 40 mL of THF, was opened and the solution was added over a 1 h period. The mixture was stirred for 5 h at reflux and then cooled to room temperature where CuCl (1.0 g, 10 mmol) was added quickly to the reaction mixture. Next, ClPCy2 (2.65 mL, 10 mmol) was then added in a dropwise fashion and the reaction mixture was heated to 75 0C for 60 h. The reaction mixture was then cooled to room temperature, diluted with EtOAc, washed 3 times with 30% NH4OH, dried over MgSO4, and concentrated under reduced pressure. The crude material was recrystallized from benzene to yield the product as a white solid (1.507 g, 28% yield). 1H NMR (300 MHz, CDCl3) δ: 7.36 (s, 5H), 7.15 (s, 2H), 2.99 (septet, J= 7.0 Hz, IH), 2.44 (s, 3H), 2.35-2.14 (m, HH), 1.98 (s, 2H), 1.80-1.44 (m, 14H), 1.39-1.04 (m, 22H), 0.91 (d, J= 6.5 Hz, 6H) ppm. 13C NMR (75 MHz, CDCl3) δ: 150.9, 145.8, 145.4, 144.6, 140.0, 138.5, 135.8, 135.6, 135.5, 135.5, 128.6, 124.3, 40.2, 39.9, 35.4, <n="123"/>35.2, 34.5, 30.7, 29.5, 27.8, 27.7, 27.4, 27.2, 25.9, 25.0, 24.6, 21.2, 20.8, 17.7, 17.3 ppm (Observed complexity is due to P-C splitting). 31P NMR (121 MHz, CDCl3) δ: 16.33 ppm.
  • 8
  • [ 21524-34-5 ]
  • [ 36321-73-0 ]
  • [ 1198293-79-6 ]
  • 9
  • [ 21524-34-5 ]
  • [ 75714-59-9 ]
  • (Ra)-2,2’-dimethoxy-3,3’-bis(2,4,6-triisopropylphenyl)-1,1’-binaphthalene [ No CAS ]
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