Alternatived Products of [ 1264670-41-8 ]
Product Details of [ 1264670-41-8 ]
CAS No. : 1264670-41-8
MDL No. : MFCD28671964
Formula :
C10 H8 F3 N
Boiling Point :
-
Linear Structure Formula : -
InChI Key : CMCZBIBSSAIRRA-UHFFFAOYSA-N
M.W :
199.17
Pubchem ID : 51351060
Synonyms :
Calculated chemistry of [ 1264670-41-8 ]
Physicochemical Properties
Num. heavy atoms :
14
Num. arom. heavy atoms :
9
Fraction Csp3 :
0.2
Num. rotatable bonds :
1
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
48.2
TPSA :
4.93 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-4.96 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.28
Log Po/w (XLOGP3) :
3.6
Log Po/w (WLOGP) :
4.35
Log Po/w (MLOGP) :
2.89
Log Po/w (SILICOS-IT) :
2.9
Consensus Log Po/w :
3.2
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.75
Solubility :
0.0352 mg/ml ; 0.000177 mol/l
Class :
Soluble
Log S (Ali) :
-3.39
Solubility :
0.0811 mg/ml ; 0.000407 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.74
Solubility :
0.0366 mg/ml ; 0.000184 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
1.31
Safety of [ 1264670-41-8 ]
Application In Synthesis of [ 1264670-41-8 ]
* 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 [ 1264670-41-8 ]
Downstream synthetic route of [ 1264670-41-8 ]
1
[ 81290-20-2 ]
(1-methyl-1H-indol-5-yl)boronic acid
[ No CAS ]
[ 1264670-41-8 ]
2
[ 837392-62-8 ]
potassium (trifluoromethyl)trimethoxyborate
[ No CAS ]
[ 1264670-41-8 ]
Yield Reaction Conditions Operation in experiment
With sodium hydride;
General procedure: To a suspension of NaH (1 .1 - 2.0 eq.) in DMF or THF (0.35 - 0.44 M) at 0C was added a solution of the indole (1 .0 eq.) in DMF or THF followed by the halo-alkane (1 .3-20 eq.). The reaction mixture was stirred for several minutes at 0C before warming to room temperature (or heating to 50C or reflux, to facilitate the reaction if required). Upon completion the reaction was quenched by addition of NH4CI and the product extracted into EtOAc (3x) or partitioned between EtOAc and HCI (1 M), shaken, separated and extracted with EtOAc (2x), then washed with NH4CI. The combined extracts were washed with brine, dried over MgSO4 and concentrated in vacuo.
4
[ 100846-24-0 ]
[ 74-88-4 ]
[ 1264670-41-8 ]
5
[ 1264670-41-8 ]
N-(octaaminoquinoline)but-3-enamide
[ No CAS ]
4,4-bis(1-methyl-5-(trifluoromethyl)-1H-indol-3-yl)-N-(quinolin-8-yl)butanamide
[ No CAS ]
6
[ 13523-92-7 ]
[ 1264670-41-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: triethylamine / dichloromethane / 0 - 20 °C / Inert atmosphere; Sealed tube
2: trimethylphosphane / toluene / 24 h / 65 °C / Inert atmosphere; Sealed tube
3: tetrabutyl-ammonium chloride; trichloroacetonitrile / toluene / 1 h / 20 °C / Inert atmosphere; Sealed tube
Reference:
[1]Hu, Wei-Qiang; Pan, Shen; Qing, Feng-Ling; Vicic, David A.; Xu, Xiu-Hua
[Angewandte Chemie - International Edition, 2020, vol. 59, # 37, p. 16076 - 16082][Angew. Chem., 2020, vol. 132, # 37, p. 16210 - 16216,7]