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[ CAS No. 50982-12-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50982-12-2
Chemical Structure| 50982-12-2
Structure of 50982-12-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 50982-12-2 ]

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Product Details of [ 50982-12-2 ]

CAS No. :50982-12-2 MDL No. :MFCD00171304
Formula : C8H12Cl2Ru Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 280.16 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 50982-12-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.21
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.76
Log Po/w (WLOGP) : 4.05
Log Po/w (MLOGP) : 3.27
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.58
Solubility : 0.00744 mg/ml ; 0.0000266 mol/l
Class : Moderately soluble
Log S (Ali) : -4.49
Solubility : 0.00905 mg/ml ; 0.0000323 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.1
Solubility : 22.1 mg/ml ; 0.0789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88

Safety of [ 50982-12-2 ]

Signal Word:Warning Class:
Precautionary Statements:P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 50982-12-2 ]

* 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 [ 50982-12-2 ]

[ 50982-12-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5760-20-3 ]
  • [ 50982-12-2 ]
  • [ 7688-25-7 ]
  • C38H38Cl2N2P2Ru [ No CAS ]
YieldReaction ConditionsOperation in experiment
In cyclohexanone; at 130℃; for 1h; The catalyst precursor, preferably [RuCI2(COD)]m (1 eq.), 1 ,4-bis(diphenylphosphino)butane (1 .0-1 .2 eq., preferably 1 .0 eq.) and 2- quinolinylmethylamine (1.0-1 .4 eq., preferably 1.225 eq.) were dissolved in one of the above mentioned solvents, preferably cyclohexanone (10- 20 ml/g Ru-precursor, preferably 20 ml/g). The mixture was heated at 130 C for 1 hour and then cooled to ambient temperature. The solid precipitate was filtered off and washed with the same solvent that was used for the reaction. A person skilled in the art can determine the cis-/trans- isomeric ratio by NMR. The diastereomeric ratios generated by this method are usually in the range of d.r. (diastereomeric ratio) >98% towards the cis isomer. The same results can be achieved starting with [RuCI2(dmso-KS)3(dmso-KO)], [RuCI2(dmso-KS)4]or [RuCI2(bicyclo[2.2.1]hepta-2,5-diene)]m as precursor
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