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[ CAS No. 67237-53-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 67237-53-0
Chemical Structure| 67237-53-0
Structure of 67237-53-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 67237-53-0 ]

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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 [ 67237-53-0 ]

CAS No. :67237-53-0 MDL No. :MFCD04039973
Formula : C6H4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :MJHLPKWONJUCFK-UHFFFAOYSA-N
M.W : 108.16 Pubchem ID :3548422
Synonyms :

Calculated chemistry of [ 67237-53-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.25
TPSA : 28.24 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 3.16
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 0.675 mg/ml ; 0.00624 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 0.933 mg/ml ; 0.00863 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.68
Solubility : 2.24 mg/ml ; 0.0207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 67237-53-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338+P310-P312-P332+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:1993
Hazard Statements:H226-H303-H315-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 67237-53-0 ]

* 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 [ 67237-53-0 ]
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