Alternatived Products of [ 483-63-6 ]
Product Details of [ 483-63-6 ]
CAS No. : 483-63-6
MDL No. : MFCD00026989
Formula :
C13 H17 NO
Boiling Point :
-
Linear Structure Formula : -
InChI Key : DNTGGZPQPQTDQF-XBXARRHUSA-N
M.W :
203.28
Pubchem ID : 688020
Synonyms :
N-Ethyl-o-Crotonotoluidide
Chemical Name : N-Ethyl-N-(o-tolyl)but-2-enamide
Calculated chemistry of [ 483-63-6 ]
Physicochemical Properties
Num. heavy atoms :
15
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.31
Num. rotatable bonds :
4
Num. H-bond acceptors :
1.0
Num. H-bond donors :
0.0
Molar Refractivity :
64.57
TPSA :
20.31 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.53 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.69
Log Po/w (XLOGP3) :
2.83
Log Po/w (WLOGP) :
2.92
Log Po/w (MLOGP) :
2.91
Log Po/w (SILICOS-IT) :
2.7
Consensus Log Po/w :
2.81
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.92
Solubility :
0.247 mg/ml ; 0.00122 mol/l
Class :
Soluble
Log S (Ali) :
-2.91
Solubility :
0.248 mg/ml ; 0.00122 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.34
Solubility :
0.0921 mg/ml ; 0.000453 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.86
Application In Synthesis of [ 483-63-6 ]
* 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 [ 483-63-6 ]
1
[ 483-63-6 ]
N-ethyl-N-(2-methylphenyl)butanamide
[ No CAS ]
2
[ 483-63-6 ]
[ 2889424-34-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1.1: lithium hexamethyldisilazane / tetrahydrofuran / 2 h / -78 °C
1.2: 2 h / -78 °C
2.1: fac-tris(2-phenylpyridinato-N,C2 ')iridium(III) / dichloromethane; acetonitrile / 18 h / 20 °C / Irradiation; Inert atmosphere
Reference:
[1]Briand, Marina; Thai, Linh D.; Bourdreux, Flavien; Vanthuyne, Nicolas; Moreau, Xavier; Magnier, Emmanuel; Anselmi, Elsa; Dagousset, Guillaume
[Organic Letters, 2022, vol. 24, # 51, p. 9375 - 9380]
3
[ 80522-42-5 ]
[ 483-63-6 ]
[ 2889424-94-4 ]
[ 2889424-95-5 ]
Yield Reaction Conditions Operation in experiment
16 % de
Stage #1: crotamiton With lithium hexamethyldisilazane In tetrahydrofuran at -78℃;
Stage #2: TIPS triflate In tetrahydrofuran at -78℃;
Reference:
[1]Briand, Marina; Thai, Linh D.; Bourdreux, Flavien; Vanthuyne, Nicolas; Moreau, Xavier; Magnier, Emmanuel; Anselmi, Elsa; Dagousset, Guillaume
[Organic Letters, 2022, vol. 24, # 51, p. 9375 - 9380]