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[ CAS No. 164411-06-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 164411-06-7
Chemical Structure| 164411-06-7
Structure of 164411-06-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 164411-06-7 ]

CAS No. :164411-06-7 MDL No. :MFCD11042671
Formula : C13H12F3NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :MGEGQAUINMTPGX-UHFFFAOYSA-N
M.W : 319.30 Pubchem ID :11209371
Synonyms :

Calculated chemistry of [ 164411-06-7 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.06
TPSA : 82.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 3.82
Log Po/w (WLOGP) : 4.61
Log Po/w (MLOGP) : -0.87
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.45
Solubility : 0.0113 mg/ml ; 0.0000354 mol/l
Class : Moderately soluble
Log S (Ali) : -5.24
Solubility : 0.00183 mg/ml ; 0.00000574 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.96
Solubility : 0.00351 mg/ml ; 0.000011 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 164411-06-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 164411-06-7 ]

* 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 [ 164411-06-7 ]

[ 164411-06-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1493-13-6 ]
  • [ 122-39-4 ]
  • [ 164411-06-7 ]
YieldReaction ConditionsOperation in experiment
18% In diethyl ether
In toluene at 20℃; for 0.5h; General procedure A: Preparation of diarylammonium catalyst General procedure: To a solutionof amine derivative (1.0 mmol) in toluene (2.0 mL) was dropwise added Lewisacid (1.1 mmol) at room temperature under ambient atmosphere, and stirried for 30 min. The mixture was fitered and washed with hexane to afforddiarylammonium salt as a white solid.
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