Alternatived Products of [ 2719854-89-2 ]
Product Details of [ 2719854-89-2 ]
CAS No. : 2719854-89-2
MDL No. : N/A
Formula :
C11 H4 F7 NO3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : FCGXTBJQZWDVAN-UHFFFAOYSA-N
M.W :
331.14
Pubchem ID : 162393961
Synonyms :
Calculated chemistry of [ 2719854-89-2 ]
Physicochemical Properties
Num. heavy atoms :
22
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.27
Num. rotatable bonds :
4
Num. H-bond acceptors :
10.0
Num. H-bond donors :
0.0
Molar Refractivity :
57.89
TPSA :
46.61 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) :
-5.83 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.95
Log Po/w (XLOGP3) :
3.5
Log Po/w (WLOGP) :
5.57
Log Po/w (MLOGP) :
3.07
Log Po/w (SILICOS-IT) :
2.8
Consensus Log Po/w :
3.38
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.04
Solubility :
0.0305 mg/ml ; 0.0000921 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.16
Solubility :
0.0228 mg/ml ; 0.0000689 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-3.88
Solubility :
0.0441 mg/ml ; 0.000133 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.18
Safety of [ 2719854-89-2 ]
Application In Synthesis of [ 2719854-89-2 ]
* 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 [ 2719854-89-2 ]
1
[ 128607-22-7 ]
[ 2719854-89-2 ]
[ 2719855-53-3 ]
Yield Reaction Conditions Operation in experiment
61%
With 1,2-Diiodoethane; tetraethylammonium iodide; triphenylphosphine In N,N-dimethyl-formamide at 80℃; for 12h; Sealed tube; Glovebox; Inert atmosphere;
Reference:
[1]Tong, Chao-Lai; Xu, Xiu-Hua; Qing, Feng-Ling
[Angewandte Chemie - International Edition, 2021, vol. 60, # 42, p. 22915 - 22924][Angew. Chem., 2021, vol. 133, # 42, p. 23097 - 23106]