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[ CAS No. 887919-35-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 887919-35-9
Chemical Structure| 887919-35-9
Structure of 887919-35-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 887919-35-9 ]

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Product Details of [ 887919-35-9 ]

CAS No. :887919-35-9 MDL No. :MFCD09265123
Formula : C32H56Cl2N2P2Pd Boiling Point : -
Linear Structure Formula :- InChI Key :DWOZNANUEDYIOF-UHFFFAOYSA-L
M.W : 708.07 Pubchem ID :11714597
Synonyms :

Calculated chemistry of [ 887919-35-9 ]

Physicochemical Properties

Num. heavy atoms : 39
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.62
Num. rotatable bonds : 8
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 187.4
TPSA : 33.66 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 8.77
Log Po/w (WLOGP) : 10.29
Log Po/w (MLOGP) : 7.21
Log Po/w (SILICOS-IT) : 4.39
Consensus Log Po/w : 6.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -9.45
Solubility : 0.000000248 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble
Log S (Ali) : -9.36
Solubility : 0.00000031 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.04
Solubility : 0.00644 mg/ml ; 0.0000091 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.51

Safety of [ 887919-35-9 ]

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

Application In Synthesis of [ 887919-35-9 ]

* 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 [ 887919-35-9 ]
  • Downstream synthetic route of [ 887919-35-9 ]

[ 887919-35-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 12107-56-1 ]
  • [ 932710-63-9 ]
  • [ 887919-35-9 ]
YieldReaction ConditionsOperation in experiment
97% at 20℃; for 16 h; Inert atmosphere To a 500 mL reaction was added 10 g (1,5-cyclooctadiene) palladium dichloride, the reaction flask was replaced with a nitrogen atmosphere,19.6 g of di-tert-butyl-4-dimethylaminophenylphosphine prepared in Example 1 and 200 mL of anhydrous tetrahydrofuran were added, and the mixture was stirred at room temperature for 16 hours,There is a solid precipitation,Filtration and drying gave a pale yellow powder product bis (di-tert-butyl-4-dimethylaminophenylphosphine) palladium chloride 24. 1 g,The yield was 97percent (yield based on (1,5-cyclooctadiene) palladium dichloride)The purity of the product was 99.8percent by XY-1A intelligent element analyzer.
Reference: [1] Patent: CN105237568, 2017, B, . Location in patent: Paragraph 0064-0066
  • 2
  • [ 21264-30-2 ]
  • [ 932710-63-9 ]
  • [ 887919-35-9 ]
YieldReaction ConditionsOperation in experiment
1445 g at 20℃; for 9.5 h; Inert atmosphere Take a dry 10L three-neck reaction flask, dry nitrogen is fully replaced and under nitrogen flow protection,Add 5.5 L of anhydrous tetrahydrofuran, stir and add 540 g of bis(acetonitrile)palladium dichloride.The obtained ligand di-tert-butyl-4-dimethylaminophenylphosphine was further reacted for 30 minutes, and a yellow solid was precipitated. After the reaction was continued for 9 hours at room temperature,After filtration, the filter cake was dipped in anhydrous tetrahydrofuran, drained and dried in a vacuum oven at 60 ° C.Obtaining a yellow crystalline powdery target product, namely dichlorodi-tert-butyl-(4-dimethylaminophenyl)phosphine palladium, yielding 1440 g to 1445 g,Elemental analysis showed that the product content exceeded 98.0percent, the palladium content exceeded 15.0percent, and the palladium calculated yield was 97.7percent to 98.1percent.
Reference: [1] Patent: CN108659054, 2018, A, . Location in patent: Paragraph 0057; 0061
  • 3
  • [ 108949-55-9 ]
  • [ 887919-35-9 ]
Reference: [1] Patent: CN108659054, 2018, A,
  • 4
  • [ 7353-91-5 ]
  • [ 887919-35-9 ]
Reference: [1] Patent: CN108659054, 2018, A,
  • 5
  • [ 698-69-1 ]
  • [ 887919-35-9 ]
Reference: [1] Patent: CN108659054, 2018, A,
  • 6
  • [ 586-77-6 ]
  • [ 887919-35-9 ]
Reference: [1] Patent: CN108659054, 2018, A,
  • 7
  • [ 698-70-4 ]
  • [ 887919-35-9 ]
Reference: [1] Patent: CN108659054, 2018, A,
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