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[ CAS No. 72287-26-4 ] {[proInfo.proName]}

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Chemical Structure| 72287-26-4
Chemical Structure| 72287-26-4
Structure of 72287-26-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 72287-26-4 ]

CAS No. :72287-26-4 MDL No. :MFCD00015757
Formula : C34H28Cl2FeP2Pd Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 731.70 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 72287-26-4 ]

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.06
Num. rotatable bonds : 8
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 171.8
TPSA : 27.18 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
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) : 0.0
Log Po/w (XLOGP3) : 9.52
Log Po/w (WLOGP) : 9.2
Log Po/w (MLOGP) : 7.92
Log Po/w (SILICOS-IT) : 7.39
Consensus Log Po/w : 6.8

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -10.29
Solubility : 0.0000000375 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (Ali) : -10.0
Solubility : 0.000000073 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -11.0
Solubility : 0.0000000074 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 6.66

Safety of [ 72287-26-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 72287-26-4 ]

* 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.

  • Upstream synthesis route of [ 72287-26-4 ]
  • Downstream synthetic route of [ 72287-26-4 ]

[ 72287-26-4 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 72287-26-4 ]
  • [ 589-87-7 ]
  • [ 497-19-8 ]
  • [ 129013-83-8 ]
Reference: [1] Patent: US2003/96829, 2003, A1,
  • 2
  • [ 72287-26-4 ]
  • [ 589-87-7 ]
  • [ 497-19-8 ]
  • [ 129013-83-8 ]
Reference: [1] Patent: US2003/114478, 2003, A1,
  • 3
  • [ 12150-46-8 ]
  • [ 72287-26-4 ]
YieldReaction ConditionsOperation in experiment
86% for 8 h; Inert atmosphere; Schlenk technique; Reflux To a dichloromethane solution (15 cm3) of dppf (189 mg, 0.34 mmol), a methanolic solution of Na2PdCl4 (100 mg, 0.34 mmol) was added with continuous stirring. The resulting reaction mixture was refluxed for 8 hours. The solvents were evaporated in vacuo and the residue was washed thoroughly with diethyl ether to remove excess phosphine. The residue was extracted with dichloromethane, filtered and passed through a Florisil column. The resulting solution on refrigeration at –5 oC afforded reddish orange crystals.(yield 214 mg, 86percent). Anal. Calcd. for C34H28P2FePdCl2 : C, 55.81 ; H, 3.86 percent. Found: C, 55.86; H, 3.85 percent. 1H NMR (CDCl3) δ: 4.26 (br, 4H, C5H4), 4.71 (br, 4H, C5H4), 7.41-7.49 (m, Ph), 7.56-7.82 (m, Ph); 31P{1H}NMR (CDCl3) δ : 34.1 ppm.
Reference: [1] Inorganica Chimica Acta, 2018, vol. 478, p. 125 - 129
[2] Organometallics, 1990, vol. 9, p. 1617 - 1623
  • 4
  • [ 12150-46-8 ]
  • [ 75-09-2 ]
  • [ 72287-26-4 ]
YieldReaction ConditionsOperation in experiment
95% With hydrogenchloride In ethanol for 3 h; Reflux The solution of dppf (1.6632g, 3mmol)in 15ml CH2Cl2 was added to a solution of PdCl2(0.5320g, 3mmol) that dissolved in 2 cm3 ethanoland 2 cm3 concentrate HCl. The mixture was reuxfor 3 hrs. And then the solvent was evaporate at roomtemperature to give red precipitate. A small portion ofthis complex was dissolve in CH2Cl2 and set to slowevaporation at room temperature after a few days, thered colored needle crystals were formed suitable forsingle-crystal diffraction analysis15. The melting pointis 253°C, yield is 2.086gm (95percent), formula: [Pd(k2-dppf)Cl2] and M.wt.is 816.58 gm/mole, as shown inFigure 1.
Reference: [1] Oriental Journal of Chemistry, 2017, vol. 33, # 2, p. 584 - 592
  • 5
  • [ 96-35-5 ]
  • [ 72287-26-4 ]
Reference: [1] Patent: US2014/163038, 2014, A1, . Location in patent: Page/Page column
  • 6
  • [ 12150-46-8 ]
  • [ 14323-43-4 ]
  • [ 72287-26-4 ]
Reference: [1] Patent: WO2007/29031, 2007, A1, . Location in patent: Page/Page column 6
  • 7
  • [ 12150-46-8 ]
  • [ 72287-26-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 10, p. 2667 - 2671[2] Angew. Chem., 2018, vol. 130, p. 2697 - 2701,5
  • 8
  • [ 12150-46-8 ]
  • [ 15617-18-2 ]
  • [ 72287-26-4 ]
Reference: [1] Organometallics, 2006, vol. 25, # 11, p. 2750 - 2760
  • 9
  • [ 12150-46-8 ]
  • [ 72287-26-4 ]
Reference: [1] Journal of Organometallic Chemistry, 2003, vol. 678, # 1-2, p. 48 - 55
[2] Dalton Transactions, 2015, vol. 44, # 32, p. 14453 - 14464
  • 10
  • [ 590420-33-0 ]
  • [ 6214-20-6 ]
  • [ 72287-26-4 ]
  • [ 646068-12-4 ]
Reference: [1] Organometallics, 2003, vol. 22, # 26, p. 5468 - 5472
  • 11
  • [ 66-27-3 ]
  • [ 590420-33-0 ]
  • [ 72287-26-4 ]
  • [ 646068-10-2 ]
Reference: [1] Organometallics, 2003, vol. 22, # 26, p. 5468 - 5472
  • 12
  • [ 12150-46-8 ]
  • [ 12317-46-3 ]
  • [ 72287-26-4 ]
Reference: [1] Journal of Organometallic Chemistry, 2001, vol. 637-639, p. 691 - 697
  • 13
  • [ 865-49-6 ]
  • [ 1042309-62-5 ]
  • [ 72287-26-4 ]
Reference: [1] Organometallics, 2008, vol. 27, # 15, p. 3978 - 3985
  • 14
  • [ 12150-46-8 ]
  • [ 12107-56-1 ]
  • [ 72287-26-4 ]
Reference: [1] Polyhedron, 1993, vol. 12, p. 721 - 730
  • 15
  • [ 124268-93-5 ]
  • [ 75-09-2 ]
  • [ 532-31-0 ]
  • [ 72287-26-4 ]
Reference: [1] Journal of Organometallic Chemistry, 2002, vol. 658, # 1-2, p. 159 - 168
  • 16
  • [ 12150-46-8 ]
  • [ 21264-30-2 ]
  • [ 72287-26-4 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1995, # 11, p. 1103 - 1104
  • 17
  • [ 532-32-1 ]
  • [ 112220-68-5 ]
  • [ 75-05-8 ]
  • [ 72287-26-4 ]
  • [ 494829-01-5 ]
  • [ 494828-96-5 ]
Reference: [1] Journal of Organometallic Chemistry, 2002, vol. 658, # 1-2, p. 159 - 168
  • 18
  • [ 112220-68-5 ]
  • [ 2923-18-4 ]
  • [ 75-05-8 ]
  • [ 72287-26-4 ]
  • [ 494829-03-7 ]
  • [ 494828-93-2 ]
Reference: [1] Journal of Organometallic Chemistry, 2002, vol. 658, # 1-2, p. 159 - 168
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