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[ CAS No. 780820-43-1 ] {[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+
Chemical Structure| 780820-43-1
Chemical Structure| 780820-43-1
Structure of 780820-43-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 780820-43-1 ]

CAS No. :780820-43-1 MDL No. :MFCD10566935
Formula : C14H15F3O3SSi Boiling Point : -
Linear Structure Formula :- InChI Key :OSZYFPWWHQEAGW-UHFFFAOYSA-N
M.W : 348.41 Pubchem ID :44629848
Synonyms :

Calculated chemistry of [ 780820-43-1 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.29
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.58
TPSA : 51.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.86
Log Po/w (XLOGP3) : 5.72
Log Po/w (WLOGP) : 5.95
Log Po/w (MLOGP) : 3.69
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 4.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.68
Solubility : 0.000734 mg/ml ; 0.00000211 mol/l
Class : Moderately soluble
Log S (Ali) : -6.57
Solubility : 0.000093 mg/ml ; 0.000000267 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.85
Solubility : 0.00049 mg/ml ; 0.00000141 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.64

Safety of [ 780820-43-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:3265
Hazard Statements:H314-H290 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 780820-43-1 ]

* 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 [ 780820-43-1 ]

[ 780820-43-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 23040-22-4 ]
  • [ 780820-43-1 ]
  • [ 874898-02-9 ]
YieldReaction ConditionsOperation in experiment
39% With potassium fluoride; 18-crown-6 ether In tetrahydrofuran at 20℃; for 20h;
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