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[ CAS No. 246047-72-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 246047-72-3
Chemical Structure| 246047-72-3
Structure of 246047-72-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 246047-72-3 ]

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Product Details of [ 246047-72-3 ]

CAS No. :246047-72-3 MDL No. :MFCD03453237
Formula : C46H65Cl2N2PRu Boiling Point : -
Linear Structure Formula :- InChI Key :FCDPQMAOJARMTG-UHFFFAOYSA-L
M.W : 848.97 Pubchem ID :11147261
Synonyms :

Calculated chemistry of [ 246047-72-3 ]      Expand+

Physicochemical Properties

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 ?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) : -2.13 cm/s

Lipophilicity

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

Druglikeness

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

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.58

Safety of [ 246047-72-3 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P241-P280-P370+P378 UN#:1325
Hazard Statements:H228 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 246047-72-3 ]

* 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 [ 246047-72-3 ]

[ 246047-72-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 246047-72-3 ]
  • [ 2456-81-7 ]
  • (IMesH2)(C9H12N2)2(Cl)2Ru=CHP [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% at 20 - 25℃; for 12h; Complex 1 (2.0 grams) was dissolved in toluene (10 mL), and 4-pyrrolidinopyridine (1.40 grams, 4 mol equivalents) was added. The reaction flask was purged with argon and the reaction mixture was stirred for approximately 12 hours at about 20° C. to about 25° C. during which time a color change from dark purple to light green was observed. The reaction mixture was transferred into 75 mL of cold (about 0° C.) pentane, and a light green solid precipitated. The precipitate was filtered, washed with 4.x.20 mL of cold pentane, and dried under vacuum to afford (IMesH2)(C9H12N2)2(Cl)2RuCHPh 7 as a light green powder (1.9 gram, 93percent yield). [00117] 1H NMR (300 MHz, CD2Cl2): delta19.05 (s, 1H, CHPh), 8.31 (d, 2H, pyridine CH, JHH=6.6 Hz), 7.63 (d, 2H, ortho CH, JHH=8.4 Hz), 7.49 (t, 1H, para CH, JHH=7.4 Hz), 7.33 (d, 2H, pyridine CH, JHH=6.9 Hz), 7.10 (t, 2H, meta CH, JHH=8.0 Hz), 7.03 (br. s, 2H, Mes CH), 6.78 (br. s, 2H, Mes CH), 6.36 (d, 2H, pyridine CH, JHH=6.3 Hz), 6.05 (d, 2H, pyridine CH, JHH=6.9 Hz), 4.08 (br. d, 4H, NCH2CH2N), 3.30 (m, 4H, pyrrolidine CH2), 3.19 (m, 4H, pyrrolidine CH2), 2.61-2.22 (multiple peaks, 18H, Mes CH3), 2.02 (m, 4H, pyrrolidine CH2), 1.94 (m, 4H, pyrrolidine CH2).
  • 2
  • [ 172222-30-9 ]
  • [ 173035-10-4 ]
  • [ 246047-72-3 ]
  • 3
  • [ 172222-30-9 ]
  • N,N'-dimesityl-4,5-dihydro-1H-imidazolium tetrafluoroborate [ No CAS ]
  • [ 246047-72-3 ]
  • 4
  • [ 172222-30-9 ]
  • 1,3-bis(2,4,6-trimethylphenyl)4,5-dihydroimidazolium [ No CAS ]
  • [ 246047-72-3 ]
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