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[ CAS No. 5931-53-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5931-53-3
Chemical Structure| 5931-53-3
Structure of 5931-53-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5931-53-3 ]

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Product Details of [ 5931-53-3 ]

CAS No. :5931-53-3 MDL No. :MFCD00008515
Formula : C19H17P Boiling Point : -
Linear Structure Formula :(C6H5)2P(C6H4CH3) InChI Key :MLBZLJCMHFCTQM-UHFFFAOYSA-N
M.W : 276.31 Pubchem ID :80040
Synonyms :

Calculated chemistry of [ 5931-53-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 90.11
TPSA : 13.59 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.42
Log Po/w (XLOGP3) : 4.97
Log Po/w (WLOGP) : 3.75
Log Po/w (MLOGP) : 5.4
Log Po/w (SILICOS-IT) : 5.99
Consensus Log Po/w : 4.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.15
Solubility : 0.00195 mg/ml ; 0.00000704 mol/l
Class : Moderately soluble
Log S (Ali) : -4.99
Solubility : 0.0028 mg/ml ; 0.0000101 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.93
Solubility : 0.00000327 mg/ml ; 0.0000000118 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.93

Safety of [ 5931-53-3 ]

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 [ 5931-53-3 ]

* 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 [ 5931-53-3 ]

[ 5931-53-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 615-37-2 ]
  • [ 829-85-6 ]
  • [ 5931-53-3 ]
YieldReaction ConditionsOperation in experiment
83% With potassium acetate; In N,N-dimethyl acetamide; at 130℃; for 3h;Schlenk technique; Inert atmosphere; General procedure: MCM-41-3N-Pd(0) (21mg, 0.01mmol), KOAc (1.5mmol) and aryl iodide 1 (1.0mmol) (if solid) were placed in an oven-dried 20mL Schlenk tube, the reaction vessel was evacuated and filled with argon for three times. Then aryl iodide 1 (1.0mmol) (if liquid), diphenylphosphine (1.2mmol) and DMAc (1mL) were added with a syringe under a counter flow of argon. The reaction mixture was stirred at 130C for 3h. After completion of the reaction, the mixture was cooled to room temperature and diluted with CH2Cl2 (20mL) and filtered. The MCM-41-3N-Pd(0) catalyst was washed with distilled water (2×5mL) and ethanol (2×5mL), and reused in the next run. The filtrate was concentrated in vacuo and the residue was purified by flash column chromatography on silica gel to provide the product 2.
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