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[ CAS No. 1662-01-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1662-01-7
Chemical Structure| 1662-01-7
Structure of 1662-01-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1662-01-7 ]

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Product Details of [ 1662-01-7 ]

CAS No. :1662-01-7 MDL No. :MFCD00004976
Formula : C24H16N2 Boiling Point : -
Linear Structure Formula :C6H5(C12H6N2)C6H5 InChI Key :DHDHJYNTEFLIHY-UHFFFAOYSA-N
M.W : 332.40 Pubchem ID :72812
Synonyms :
Chemical Name :4,7-Diphenyl-1,10-phenanthroline
UV :272 nm (in THF)
FL :379 nm (in THF) Materials Type :Other OLED Materials

Calculated chemistry of [ 1662-01-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 26
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 107.92
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 5.71
Log Po/w (WLOGP) : 6.12
Log Po/w (MLOGP) : 4.28
Log Po/w (SILICOS-IT) : 5.99
Consensus Log Po/w : 5.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.11
Solubility : 0.00026 mg/ml ; 0.000000783 mol/l
Class : Poorly soluble
Log S (Ali) : -6.02
Solubility : 0.000319 mg/ml ; 0.00000096 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.01
Solubility : 0.0000000326 mg/ml ; 0.0000000001 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 1662-01-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1662-01-7 ]

* 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 [ 1662-01-7 ]

[ 1662-01-7 ] Synthesis Path-Downstream   1~2

  • 1
  • europium(III) chloride hexahydrate [ No CAS ]
  • [ 39207-65-3 ]
  • [ 1662-01-7 ]
  • Eu(iButCHex)3*4,7-diphenylphenanthroline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In ethanol; water; General procedure: In the preparation of the Ln(CA)3·Phn and Ln(CA)3·Bpy adducts the 3-N NaOH water solution and an ethanol solution of Phn or Bpy were added to an ethanol solution of CA. Then, a water?ethanol (1:1) solution of LnCl3·6H2O was drop by drop added to the previous mixture at heating in a water bath (at 60?70°C) or sometimes without heating. A molar ratio of the reagents CA: Phn (Bpy): lanthanide chloride: NaOH was equal to 3:1:1:3. The compound Eu(AcCHex)3·Phen was also synthesized by other method involving the preparation of an ethanol solution of a mixture of CA, Phen and EuCl3·6H2O in a molar ratio of 3:1:1 and adjusting the pH value of reaction mixture to 6 with a liquid ammonia. It should be pointed out that the heating of the reaction mixture results in a decrease in the keto/enol ratio of cycloalkanone [37] that promotes a binding of CA with the Ln3+ ion. At the same time, the probability of decomposition of cycloalkanonate anion increases.
  • 2
  • [ 5394-23-0 ]
  • [ 24388-23-6 ]
  • [ 1662-01-7 ]
YieldReaction ConditionsOperation in experiment
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; for 36h;Reflux; Inert atmosphere; General procedure: First, the product E2-2 is obtained from E2-1 through the Suzuki cross coupling reaction according to the above route, and then the product E2-2 is sequentially processed according to the above reaction scheme to obtain the product E2-4. E2-4 (6.46g, 17.60mmol), E1-1 (2.64g, 8.00mmol) were added to a 500mL round-bottomed flask, and a mixed system of toluene (150ml), ethanol (50mL) and deionized water (100mL) was used as Solvent, add Na2CO3 (6.12g, 57.78mmol) and Pd(PPh3)4 (1.08g, 0.933mmol) as catalyst, heat under reflux for 36 hours, filter after cooling, and successively use ethanol, dichloromethane/methanol mixed solution for many times The filter cake was washed and further processed by conventional methods to give the final product E-2 (3.22 g, 54% yield).
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