Alternatived Products of [ 909709-43-9 ]
Product Details of [ 909709-43-9 ]
CAS No. : 909709-43-9
MDL No. : MFCD06228019
Formula :
C9 H9 Cl2 NO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ACJWNKAQMZQVBW-QMMMGPOBSA-N
M.W :
234.08
Pubchem ID : 686727
Synonyms :
Calculated chemistry of [ 909709-43-9 ]
Physicochemical Properties
Num. heavy atoms :
14
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.22
Num. rotatable bonds :
3
Num. H-bond acceptors :
3.0
Num. H-bond donors :
2.0
Molar Refractivity :
55.52
TPSA :
63.32 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) :
-7.94 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.34
Log Po/w (XLOGP3) :
-0.3
Log Po/w (WLOGP) :
2.14
Log Po/w (MLOGP) :
2.23
Log Po/w (SILICOS-IT) :
2.17
Consensus Log Po/w :
1.52
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-1.22
Solubility :
14.1 mg/ml ; 0.0601 mol/l
Class :
Very soluble
Log S (Ali) :
-0.57
Solubility :
63.1 mg/ml ; 0.269 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-3.1
Solubility :
0.184 mg/ml ; 0.000785 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.93
Safety of [ 909709-43-9 ]
Application In Synthesis of [ 909709-43-9 ]
* 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 [ 909709-43-9 ]
1
n-propyl 3-amino-3-(3,4-dichlorophenyl)propionate
[ No CAS ]
[ 909709-43-9 ]
C12 H15 Cl2 NO2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
34%
With Amano Lipase PS; water In tert-butyl methyl ether for 15h; Enzymatic reaction; optical yield given as %ee; enantioselective reaction;