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[ CAS No. 163931-61-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
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Chemical Structure| 163931-61-1
Chemical Structure| 163931-61-1
Structure of 163931-61-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 163931-61-1 ]

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Alternatived Products of [ 163931-61-1 ]

Product Details of [ 163931-61-1 ]

CAS No. :163931-61-1 MDL No. :MFCD00274218
Formula : C34H51F2NSi Boiling Point : -
Linear Structure Formula :- InChI Key :RQBKGJOQACIQDG-UHFFFAOYSA-N
M.W : 539.86 Pubchem ID :9893474
Synonyms :
TBAT

Calculated chemistry of [ 163931-61-1 ]

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.47
Num. rotatable bonds : 15
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 167.6
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 11.72
Log Po/w (WLOGP) : 8.89
Log Po/w (MLOGP) : 3.86
Log Po/w (SILICOS-IT) : 4.71
Consensus Log Po/w : 5.84

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -9.93
Solubility : 0.0000000632 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble
Log S (Ali) : -11.71
Solubility : 0.000000001 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -6.35
Solubility : 0.000242 mg/ml ; 0.000000449 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.0

Safety of [ 163931-61-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 163931-61-1 ]

* 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 [ 163931-61-1 ]

[ 163931-61-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 177283-12-4 ]
  • [ 163931-61-1 ]
  • Mn((CH3)2PCH2CH2P(CH3)2)2(CCSi(C6H5)3)2 [ No CAS ]
  • 2
  • [ 75-09-2 ]
  • [ 351531-26-5 ]
  • [ 81290-20-2 ]
  • [ 163931-61-1 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
52.2% In tetrahydrofuran under N2; Pd complex and Bu4NSiF2Ph3 (1.05 equiv.) dissolved in THF; Me3SiCF3 (2 equiv.) added under stirring; stirred at room temp. for 5 min; additional Me3SiCF3 (1 equiv.) added; concd. under vac.; pptd. by adding pentane; solid dissolved in CH2Cl2; wshed with degassed H2O; dried (MgSO4); filtered; concd.; layered with ether at -35°C; elem. anal.;
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