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[ CAS No. 355832-04-1 ] {[proInfo.proName]}

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Chemical Structure| 355832-04-1
Chemical Structure| 355832-04-1
Structure of 355832-04-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 355832-04-1 ]

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Product Details of [ 355832-04-1 ]

CAS No. :355832-04-1 MDL No. :MFCD20040462
Formula : C21H19N Boiling Point : -
Linear Structure Formula :- InChI Key :RFTRFDMRINNTSI-UHFFFAOYSA-N
M.W : 285.38 Pubchem ID :18730177
Synonyms :

Calculated chemistry of [ 355832-04-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 93.93
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.24
Log Po/w (XLOGP3) : 5.96
Log Po/w (WLOGP) : 5.74
Log Po/w (MLOGP) : 4.92
Log Po/w (SILICOS-IT) : 5.31
Consensus Log Po/w : 5.03

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.84
Solubility : 0.000415 mg/ml ; 0.00000145 mol/l
Class : Moderately soluble
Log S (Ali) : -5.99
Solubility : 0.000293 mg/ml ; 0.00000103 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.51
Solubility : 0.000000876 mg/ml ; 0.0000000031 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.77

Safety of [ 355832-04-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 355832-04-1 ]

* 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 [ 355832-04-1 ]

[ 355832-04-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 355832-04-1 ]
  • [ 1257220-47-5 ]
YieldReaction ConditionsOperation in experiment
62% With palladium diacetate; potassium carbonate; Trimethylacetic acid; at 120℃; for 1h;Inert atmosphere; Under the atmosphere, a mixture of 8.32 g (29.2 mmol) of the intermediate 18 in 29.2 mL of pivalic acid was heated to 120 C. After adding 0.404 g (2.92 mmol) of potassium carbonate and 7.87 g (35.1 mmol) of palladium acetate (II), the mixture was stirred for one hour. (0260) After the reaction, the mixture was cooled to room temperature, diluted with ethyl acetate, and filtered to remove the impurities. The obtained filtrate washed with a sodium carbonate aqueous solution, dried over anhydrous magnesium sulfate, filtered, and then concentrated. The obtained residue was purified by silica gel column chromatography and recrystallization to obtain 5.15 g (yield: 62%) of solid, which was identified as the following intermediate 19 by FD-MS analysis.
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