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[ CAS No. 14647-23-5 ] {[proInfo.proName]}

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Chemical Structure| 14647-23-5
Chemical Structure| 14647-23-5
Structure of 14647-23-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 14647-23-5 ]

CAS No. :14647-23-5 MDL No. :MFCD00013313
Formula : C26H24Cl2NiP2 Boiling Point : -
Linear Structure Formula :[Ni((C6H5)2PC2H4P(C6H5)2)Cl2] InChI Key :-
M.W : 528.02 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 14647-23-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.08
Num. rotatable bonds : 7
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 139.46
TPSA : 27.18 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 7.48
Log Po/w (WLOGP) : -0.74
Log Po/w (MLOGP) : 7.09
Log Po/w (SILICOS-IT) : 8.15
Consensus Log Po/w : 4.4

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -7.94
Solubility : 0.0000061 mg/ml ; 0.0000000116 mol/l
Class : Poorly soluble
Log S (Ali) : -7.88
Solubility : 0.0000069 mg/ml ; 0.0000000131 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.9
Solubility : 0.0000000066 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.33

Safety of [ 14647-23-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335-H351-H361 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14647-23-5 ]

* 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 [ 14647-23-5 ]

[ 14647-23-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 14647-23-5 ]
  • [ 16657-07-1 ]
  • [ 920-39-8 ]
  • [ 535969-39-2 ]
YieldReaction ConditionsOperation in experiment
88% With ammonium chloride; In tetrahydrofuran; water; (1) Synthesis of 7-isopropylindene Using a 300 ml three-necked flask as the reactor, under a nitrogen stream, 1.36 g (2.57 millimoles) of [1,2-bis (diphenylphosphino)ethane]dichloronickel(II) was dissolved in 20 ml of tetrahydrofuran. To this suspension there was added a solution of 10 g (51.30 millimoles) of <strong>[16657-07-1]7-bromoindene</strong> in 100 ml of tetrahydrofuran, prepared based on the method described in J. Org. Chem. 49, 4226-4237(1984). After dropwise addition of 51 ml (102.60 millimoles) of isopropylmagnesium bromide (2N) to the mixed solution while cooling on ice, the mixture was heated to reflux for 20 hours. After reflux, hydrolysis was performed with a saturated aqueous solution of ammonium chloride, distilled water was added, extraction was performed several times with diethyl ether, and then the extract was washed once with saturated saline and dried over anhydrous magnesium sulfate. After drying, the magnesium sulfate was filtered off and the solvent was purified with a silica gel column to obtain 7.14 g of 7-isopropylindene as a yellow oil (88% yield).
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