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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 246047-72-3 | MDL No. : | MFCD03453237 |
Formula : | C46H65Cl2N2PRu | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FCDPQMAOJARMTG-UHFFFAOYSA-L |
M.W : | 848.97 g/mol | Pubchem ID : | 11147261 |
Synonyms : |
1. Grubbs Catalyst 2nd generation |
Num. heavy atoms : | 52 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 241.72 |
TPSA : | 20.07 Ų |
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) : | -2.13 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 13.17 |
Log Po/w (WLOGP) : | 12.97 |
Log Po/w (MLOGP) : | 9.22 |
Log Po/w (SILICOS-IT) : | 7.04 |
Consensus Log Po/w : | 8.48 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -13.26 |
Solubility : | 0.0 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (Ali) : | -13.64 |
Solubility : | 0.0 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (SILICOS-IT) : | -10.61 |
Solubility : | 0.0000000206 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 6.58 |
Signal Word: | Danger | Class: | 4.1 |
Precautionary Statements: | P210-P240-P241-P280-P370+P378 | UN#: | 1325 |
Hazard Statements: | H228 | Packing Group: | Ⅱ |
GHS Pictogram: |
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* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With potassium <i>tert</i>-butylate In hexane at 60℃; for 24 h; Schlenk technique | RuCl2(═CHPh)(PCy3)s (phenylmethylene-bis(tricyclohexylphosphine) ruthenium dichloride, “catalyst (I)”) (6.00 g, 7.29 mmol, 1.0 eq.), IMesH2.HCl salt prepared above (2 eq.), and potassium t-butoxide (2 eq.) were placed in a Schlenk flask. 60 mL of anhydrous degassed hexanes (Aldrich SureSeal bottle) were added. A vacuum was applied to further degas the reaction mixture, which was then heated to 60° C. for 24 hours. The suspension changed color from purple to orange-brown over the reaction time. After approximately 24 hr, the mixture was cooled to room temperature, and an excess of 1:1 isopropanol:water (180 mL) was added. The mixture was stirred rapidly in air for 30 min., then filtered using a medium porosity frit, and washed with isopropanol-water (3×100 mL) and hexanes (3×100 mL). The solids were dried in in vacuo, and the yield was approximately 75percent. 1H NMR (CD2Cl2, 400 MHz) δ 19.16 (s, 1H), 7.37-7.05 (m, 9H), 3.88 (s, 4H), 2.56-0.15 (m, 51H); 31P NMR (CD2Cl2, 161.9 MHz) δ 31.41; HRMS (FAB) C45H65Cl2N2PRu [M+] 848.3306, found 848.3286. |