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[ CAS No. 88284-48-4 ] {[proInfo.proName]}

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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+
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Chemical Structure| 88284-48-4
Chemical Structure| 88284-48-4
Structure of 88284-48-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 88284-48-4 ]

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Product Details of [ 88284-48-4 ]

CAS No. :88284-48-4 MDL No. :MFCD00799598
Formula : C10H13F3O3SSi Boiling Point : -
Linear Structure Formula :C6H4(Si(CH3)3)SO3CF3 InChI Key :XBHPFCIWRHJDCP-UHFFFAOYSA-N
M.W : 298.35 Pubchem ID :3384007
Synonyms :

Calculated chemistry of [ 88284-48-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.07
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) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 4.47
Log Po/w (WLOGP) : 4.8
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 1.03
Consensus Log Po/w : 3.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.00969 mg/ml ; 0.0000325 mol/l
Class : Moderately soluble
Log S (Ali) : -5.28
Solubility : 0.00158 mg/ml ; 0.00000529 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0186 mg/ml ; 0.0000624 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.44

Safety of [ 88284-48-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 88284-48-4 ]

* 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 [ 88284-48-4 ]
  • Downstream synthetic route of [ 88284-48-4 ]

[ 88284-48-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 99-92-3 ]
  • [ 88284-48-4 ]
  • [ 23600-83-1 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 8, p. 3198 - 3209
  • 2
  • [ 49647-20-3 ]
  • [ 88284-48-4 ]
  • [ 23600-83-1 ]
  • [ 1756-32-7 ]
Reference: [1] European Journal of Organic Chemistry, 2012, # 2, p. 247 - 250
  • 3
  • [ 123-75-1 ]
  • [ 124-38-9 ]
  • [ 88284-48-4 ]
  • [ 78648-27-8 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 17, p. 3845 - 3847
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