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[ CAS No. 154318-75-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 154318-75-9
Chemical Structure| 154318-75-9
Chemical Structure| 154318-75-9
Structure of 154318-75-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 154318-75-9 ]

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Product Details of [ 154318-75-9 ]

CAS No. :154318-75-9 MDL No. :MFCD28973056
Formula : C11H13F3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :LNLGXWZOBTUQSC-UHFFFAOYSA-N
M.W : 282.28 Pubchem ID :11011452
Synonyms :

Calculated chemistry of [ 154318-75-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.36
TPSA : 51.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 4.34
Log Po/w (WLOGP) : 5.55
Log Po/w (MLOGP) : 3.11
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 3.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.31
Solubility : 0.0139 mg/ml ; 0.0000493 mol/l
Class : Moderately soluble
Log S (Ali) : -5.14
Solubility : 0.00204 mg/ml ; 0.00000722 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0197 mg/ml ; 0.0000698 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 154318-75-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501 UN#:1759
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 154318-75-9 ]

* 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.

  • Upstream synthesis route of [ 154318-75-9 ]
  • Downstream synthetic route of [ 154318-75-9 ]

[ 154318-75-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 154318-75-9 ]
  • [ 3972-65-4 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 36, p. 14760 - 14763
[2] Synthesis, 2005, # 4, p. 547 - 550
  • 2
  • [ 154318-75-9 ]
  • [ 35779-04-5 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 36, p. 14760 - 14763
[2] Journal of the American Chemical Society, 2017, vol. 139, # 25, p. 8621 - 8627
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