Alternatived Products of [ 14126-37-5 ]
Product Details of [ 14126-37-5 ]
CAS No. : 14126-37-5
MDL No. : MFCD00015865
Formula :
C36 H30 Br2 NiP2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : QEKXARSPUFVXIX-UHFFFAOYSA-L
M.W :
743.07
Pubchem ID : 11050914
Synonyms :
Calculated chemistry of [ 14126-37-5 ]
Physicochemical Properties
Num. heavy atoms :
41
Num. arom. heavy atoms :
36
Fraction Csp3 :
0.0
Num. rotatable bonds :
6
Num. H-bond acceptors :
0.0
Num. H-bond donors :
0.0
Molar Refractivity :
188.15
TPSA :
27.18 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-2.14 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
12.24
Log Po/w (WLOGP) :
8.58
Log Po/w (MLOGP) :
8.7
Log Po/w (SILICOS-IT) :
5.5
Consensus Log Po/w :
7.0
Druglikeness
Lipinski :
2.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.17
Water Solubility
Log S (ESOL) :
-12.41
Solubility :
0.0000000003 mg/ml ; 0.0 mol/l
Class :
Insoluble
Log S (Ali) :
-12.82
Solubility :
0.0000000001 mg/ml ; 0.0 mol/l
Class :
Insoluble
Log S (SILICOS-IT) :
-7.54
Solubility :
0.0000212 mg/ml ; 0.0000000286 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
6.15
Safety of [ 14126-37-5 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280
UN#: N/A
Hazard Statements: H302-H312-H332-H351-H361
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 14126-37-5 ]
* 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 [ 14126-37-5 ]
1
[ 15245-43-9 ]
[ 2417-90-5 ]
[ 36673-36-6 ]
2
[ 36673-36-6 ]
[ 13463-40-6 ]
[ 51744-69-5 ]
[ 13007-90-4 ]
3
[ 36673-36-6 ]
[ 15245-43-9 ]
Reference:
[1]Bulletin of the Chemical Society of Japan,1980,vol. 53,p. 2711 - 2715
[2]Journal of Chemical Research - Part S,
Journal of Chemical Research, Synopses,1980,p. 24 - 25
[3]Journal of the Chemical Society, Dalton Transactions,1980,p. 2288 - 2293
4
[ 15133-82-1 ]
[ 828-72-8 ]
[ 14126-37-5 ]
[ CAS Unavailable ]
[ 7439-97-6 ]
Yield Reaction Conditions Operation in experiment
1: 44%
2: 30%
In benzene under Ar, mixt. of Ni complex and C6F5HgBr in benzene stirred for 10 min at 22°C; Hg isolated, soln. concd., treated with pentane, yellow compd. dissolved in ether, recrystd. from benzene-methanol mixt., elem. anal.;
Reference:
[1]Isaeva, L. S.; Morozova, L. N.; Bashilov, V. V.; Petrovskii, P. V.; Sokolov, V. I.; Reutov, O. A.
[Journal of Organometallic Chemistry, 1983, vol. 243, # 3, p. 253 - 256]