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[ CAS No. 932710-63-9 ] {[proInfo.proName]}

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Chemical Structure| 932710-63-9
Chemical Structure| 932710-63-9
Structure of 932710-63-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 932710-63-9 ]

CAS No. :932710-63-9 MDL No. :MFCD09265102
Formula : C16H28NP Boiling Point : -
Linear Structure Formula :- InChI Key :IQTHEAQKKVAXGV-UHFFFAOYSA-N
M.W : 265.37 Pubchem ID :11714598
Synonyms :

Calculated chemistry of [ 932710-63-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.62
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 87.85
TPSA : 16.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.57
Log Po/w (XLOGP3) : 3.58
Log Po/w (WLOGP) : 4.46
Log Po/w (MLOGP) : 4.37
Log Po/w (SILICOS-IT) : 4.39
Consensus Log Po/w : 4.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0502 mg/ml ; 0.000189 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0637 mg/ml ; 0.00024 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.04
Solubility : 0.00241 mg/ml ; 0.0000091 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.47

Safety of [ 932710-63-9 ]

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

Application In Synthesis of [ 932710-63-9 ]

* 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 [ 932710-63-9 ]
  • Downstream synthetic route of [ 932710-63-9 ]

[ 932710-63-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 121-69-7 ]
  • [ 932710-63-9 ]
YieldReaction ConditionsOperation in experiment
96% With dmap; copper (I) acetate In toluene at 120℃; for 8 h; Inert atmosphere Under argon protection,To the drying reactor was added 1 L of toluene,Followed by the addition of N, N-dimethylaniline (121 g, 1 mol)4-dimethylaminopyridine (122 g, 1 mol),Cuprous acetate (1.2 g, 0.01 mmol)And di-tert-butylphosphonium chloride (181 g, 1 mol)And then heated to 120 C for 8 hours.After completion of the reaction, 1 L of water was added to the quenching reaction,Then extracted,The organic layer was dried over anhydrous magnesium sulfate,filter,After distillation under reduced pressure to give a yellow solid,This was lyophilized in 1 L of n-hexane to recrystallize to give a white solid [4- (N, N-dimethylamino) phenyl] di-tert-butylphosphine 254 g,Yield 96percent.
Reference: [1] Patent: CN106349286, 2017, A, . Location in patent: Paragraph 0009; 0010
  • 2
  • [ 819-19-2 ]
  • [ 586-77-6 ]
  • [ 932710-63-9 ]
YieldReaction ConditionsOperation in experiment
49.2 g
Stage #1: With n-butyllithium In hexane; toluene at 50℃; for 12 h; Inert atmosphere
Stage #2: at 5℃; for 12 h; Inert atmosphere
The reaction flask was replaced with a nitrogen atmosphere, and 32 g of di-tert-butylphosphine and 200 mL of toluene were added to 1 L of the reaction flask,Start the magnetic stirrer, add 0.1M 2.5M n-butyllithium at -10 ° C, drip to 50 ° C for 12 hours, drop the temperature of the reaction solution to -10 ° C,A solution of 40 g of N, N-dimethyl-p-bromoaniline in toluene was added dropwise to the reaction at 50 ° C for 12 hours, after which the reaction solution was lowered to room temperature,10 mL of triethylamine aqueous solution was added dropwise under ice-cooling, and the upper organic phase was depiltrated under nitrogen protection,Distillation under reduced pressure, collecting 120 ° C (15 mm Hg) di-tert-butyl-4-dimethylaminophenylphosphine 49.2 g
Reference: [1] Patent: CN105237568, 2017, B, . Location in patent: Paragraph 0061-0063
  • 3
  • [ 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
  • 4
  • [ 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
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