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[ CAS No. 203714-71-0 ] Dichloro(2-isopropoxyphenylmethylene)(tricyclohexylphosphine)ruthenium (II)

Cat. No.: A768276
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Chemical Structure| 203714-71-0
Chemical Structure| 203714-71-0
Structure of 203714-71-0 * Storage: Keep in dark place,Inert atmosphere,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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98% 250mg $27.00 in stock in stock Login
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* Storage: Keep in dark place,Inert atmosphere,2-8°C

* Shipping: Normal

Quality Control of [ 203714-71-0 ]

Related Doc. of [ 203714-71-0 ]

Alternatived Products of [ 203714-71-0 ]
Product Citations

Product Details of [ 203714-71-0 ]

CAS No. :203714-71-0 MDL No. :MFCD03453042
Formula : C28H45Cl2OPRu Boiling Point : -
Linear Structure Formula :- InChI Key :KMKCJXPECJFQPQ-UHFFFAOYSA-L
M.W : 600.61 Pubchem ID :10941020
Synonyms :

Calculated chemistry of [ 203714-71-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.75
Num. rotatable bonds : 6
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 149.7
TPSA : 22.82 Ų

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 : Yes
Log Kp (skin permeation) : -3.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 9.03
Log Po/w (WLOGP) : 10.02
Log Po/w (MLOGP) : 6.9
Log Po/w (SILICOS-IT) : 5.8
Consensus Log Po/w : 6.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -8.99
Solubility : 0.000000613 mg/ml ; 0.000000001 mol/l
Class : Poorly soluble
Log S (Ali) : -9.4
Solubility : 0.000000239 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0303 mg/ml ; 0.0000505 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.64

Safety of [ 203714-71-0 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P241-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P501 UN#:1325
Hazard Statements:H228-H302+H312+H332-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 203714-71-0 ]

* 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 [ 203714-71-0 ]

[ 203714-71-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 172222-30-9 ]
  • [ 67191-35-9 ]
  • [ 203714-71-0 ]
YieldReaction ConditionsOperation in experiment
With copper(l) chloride; EXAMPLE 1 Metathesis by Ethenolysis of Methyl Oleate Catalyzed by a Type 3 Complex (FIG. 1) in an Ionic Liquid; 1 ml of 3-butyl-1,2-dimethylimidazolium bis-triflylamide with formula [BMMI]+[N(CF3SO2)2]- pre-dried overnight at 80° C., 148 mg of methyl oleate (source: Fluka, with a purity higher than 98percent) and 15 mg of the complex with formula Cl2Ru(CH-o-O-iPrC6H4)PCy3 (synthesized by reacting the 1st generation Grubbs complex with formula Cl2Ru(CHC6H5)(PCy3)2 with 1-isopropoxy-2-vinylbenzene in the presence of CuCl), this corresponding to 5percent molar of catalyst with respect to methyl oleate, were introduced, in an inert atmosphere of argon, into an autoclave reactor provided with an agitation system and a pressure sensor. The autoclave was then placed under vacuum and pressurized to obtain a pressure of 10 bars (1 MPa) of ethylene (origin: Alphagas, quality N25). The temperature was kept constant at 20° C. The medium was stirred at ambient temperature for 2 hours, then the excess ethylene was slowly purged by returning to atmosphere pressure at a temperature not exceeding 20° C. and the autoclave was again placed under an atmosphere of argon. The products were separated from the ionic liquid by adding 2 to 3 ml of heptane distilled over CaH2 and degassed. An aliquot (100 mul) of the extracted solution was passed through a short silica column (2 cm) eluted with diethyl ether. It was analyzed by gas phase chromatography (ZB-1 column, 100percent dimethylpolysiloxane, 30 metres, helium vector gas 2 ml/min, temperature programming: 60° C. then 5° C./min to 220° C.) coupled to a mass spectrometer. The methyl oleate conversion was 95percent. It was calculated using decane as an internal reference. The reaction products were composed of 1-decene (fraction A) and methyl decenoate (fraction B). The presence of 1-decene isomers was not detected. Homo-metathesis products were present in trace amounts and could not be quantified.
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