Alternatived Products of [ 164411-06-7 ]
Product Details of [ 164411-06-7 ]
CAS No. : 164411-06-7
MDL No. : MFCD11042671
Formula :
C13 H12 F3 NO3 S
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 ]
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 ]
1
[ 1493-13-6 ]
[ 122-39-4 ]
[ 164411-06-7 ]
Yield Reaction Conditions Operation 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.
Reference:
[1]Vicente, Jose; Chicote, Maria-Teresa; Guerrero, Rita; Jones, Peter G.
[Journal of the Chemical Society, Dalton Transactions, 1995, # 8, p. 1251 - 1254]
[2]Hsu, Mei-Yuan; Lam, Sarah; Lin, Mei-Huei; Lin, Su-Ching; Wang, Cheng-Chung; Wu, Chia-Hui
[Molecules, 2020, vol. 25, # 5]