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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 : |
|
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 |
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 |
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 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation 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. |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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. |
Yield | Reaction Conditions | Operation 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. |
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