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[ CAS No. 704-41-6 ] {[proInfo.proName]}

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Chemical Structure| 704-41-6
Chemical Structure| 704-41-6
Structure of 704-41-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 704-41-6 ]

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Product Citations

Product Citations

Krzysztof Kuciński ; Grzegorz Hreczycho ; DOI:

Abstract: Commercially available and inexpensive potassium bis(trimethylsilyl)amide (KHMDS) serves as an efficient transition metal-free catalyst for the catalytic sp C?H silylation of several terminal alkynes including two pharmaceuticals. Overall, the presented system allows the synthesis of various attractive silylacetylenes under mild conditions, making this approach an environmentally benign and sustainable alternative to existing synthetic solutions.

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Product Details of [ 704-41-6 ]

CAS No. :704-41-6 MDL No. :MFCD00467313
Formula : C9H5F3 Boiling Point : -
Linear Structure Formula :- InChI Key :OOZKONVIIMFOKW-UHFFFAOYSA-N
M.W : 170.13 Pubchem ID :4100856
Synonyms :

Calculated chemistry of [ 704-41-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.38
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 3.92
Log Po/w (MLOGP) : 3.89
Log Po/w (SILICOS-IT) : 3.45
Consensus Log Po/w : 3.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.129 mg/ml ; 0.000758 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.327 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0743 mg/ml ; 0.000437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 704-41-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 704-41-6 ]

* 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 [ 704-41-6 ]

[ 704-41-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 79756-81-3 ]
  • [ 704-41-6 ]
  • 2
  • [ 117997-81-6 ]
  • [ 704-41-6 ]
  • benzyl (Z)-4-((tert-butoxycarbonyl)amino)-6-(2-(trifluoromethyl)phenyl)hex-5-enoate [ No CAS ]
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