Alternatived Products of [ 205319-10-4 ]
Product Details of [ 205319-10-4 ]
CAS No. : 205319-10-4
MDL No. : MFCD14155707
Formula :
C39 H32 Cl2 OP2 Pd
Boiling Point :
-
Linear Structure Formula : -
InChI Key : HEYONDYPXIUDCK-UHFFFAOYSA-L
M.W :
755.94
Pubchem ID : 60153068
Synonyms :
Calculated chemistry of [ 205319-10-4 ]
Physicochemical Properties
Num. heavy atoms :
45
Num. arom. heavy atoms :
36
Fraction Csp3 :
0.08
Num. rotatable bonds :
4
Num. H-bond acceptors :
1.0
Num. H-bond donors :
0.0
Molar Refractivity :
194.58
TPSA :
28.85 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 :
No
Log Kp (skin permeation) :
-2.89 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
11.3
Log Po/w (WLOGP) :
9.01
Log Po/w (MLOGP) :
8.12
Log Po/w (SILICOS-IT) :
9.14
Consensus Log Po/w :
7.51
Druglikeness
Lipinski :
2.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
3.0
Bioavailability Score :
0.17
Water Solubility
Log S (ESOL) :
-11.97
Solubility :
0.0000000008 mg/ml ; 0.0 mol/l
Class :
Insoluble
Log S (Ali) :
-11.88
Solubility :
0.000000001 mg/ml ; 0.0 mol/l
Class :
Insoluble
Log S (SILICOS-IT) :
-17.05
Solubility :
0.0 mg/ml ; 8.81e-18 mol/l
Class :
Insoluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
6.05
Safety of [ 205319-10-4 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P261-P280
UN#: N/A
Hazard Statements: H317
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 205319-10-4 ]
* 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.
Upstream synthesis route of [ 205319-10-4 ]
Downstream synthetic route of [ 205319-10-4 ]
1
[ 21264-30-2 ]
[ 161265-03-8 ]
[ 205319-10-4 ]
Reference:
[1] Organic Syntheses, 2016, vol. 93, p. 341 - 351
[2] Organic Syntheses, 2016, vol. 93, p. 341 - 351
[3] Journal of the American Chemical Society, 2015, vol. 137, # 39, p. 12490 - 12493
1
[ 15617-18-2 ]
[ 161265-03-8 ]
[ 205319-10-4 ]
2
[ 161265-03-8 ]
palladium dichloride
[ No CAS ]
[ 205319-10-4 ]
3
[ 37943-90-1 ]
[ 205319-10-4 ]
[ 2923-28-6 ]
xantphos(2-(diphenylphosphino)pyridine)palladium(II)bistriflate
[ No CAS ]
xantphos(2-(diphenylphosphino)pyridine)platinum(II)bistriflate
[ No CAS ]
4
[ 21264-30-2 ]
[ 161265-03-8 ]
[ 205319-10-4 ]
5
[ 205319-10-4 ]
[ 2923-28-6 ]
[ 75-05-8 ]
Pd[(Xantphos)(CH3 CN)2 ](OTf)2
[ No CAS ]
6
[ 205319-10-4 ]
ethyl 4-bromo-1-ethyl-5-nitro-1H-pyrrole-2-carboxylate
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C48 H43 BrN2 O6 P2 Pd
[ No CAS ]