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[ CAS No. 112359-25-8 ] {[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| 112359-25-8
Chemical Structure| 112359-25-8
Structure of 112359-25-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112359-25-8 ]

CAS No. :112359-25-8 MDL No. :N/A
Formula : C14H11F3O3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :ROHWBLNJJVPWCN-UHFFFAOYSA-M
M.W : 348.36 Pubchem ID :24202431
Synonyms :

Calculated chemistry of [ 112359-25-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.44
TPSA : 90.88 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.62
Log Po/w (WLOGP) : 5.73
Log Po/w (MLOGP) : 3.52
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 3.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.25
Solubility : 0.00197 mg/ml ; 0.00000565 mol/l
Class : Moderately soluble
Log S (Ali) : -6.25
Solubility : 0.000194 mg/ml ; 0.000000557 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.41
Solubility : 0.00135 mg/ml ; 0.00000386 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.69

Safety of [ 112359-25-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:1759
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 112359-25-8 ]

* 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 [ 112359-25-8 ]
  • Downstream synthetic route of [ 112359-25-8 ]

[ 112359-25-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 112359-25-8 ]
  • [ 106-47-8 ]
  • [ 445-03-4 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 6, p. 1768 - 1771
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