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[ CAS No. 14126-37-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14126-37-5
Chemical Structure| 14126-37-5
Structure of 14126-37-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 14126-37-5 ]

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Product Details of [ 14126-37-5 ]

CAS No. :14126-37-5 MDL No. :MFCD00015865
Formula : C36H30Br2NiP2 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 ]

[ 14126-37-5 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 36673-36-6 ]
  • [ 13463-40-6 ]
  • [ 51744-69-5 ]
  • [ 13007-90-4 ]
  • 4
  • [ 15133-82-1 ]
  • [ 828-72-8 ]
  • [ 14126-37-5 ]
  • [ CAS Unavailable ]
  • [ 7439-97-6 ]
YieldReaction ConditionsOperation 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.;
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