Alternatived Products of [ 1213334-10-1 ]
Product Details of [ 1213334-10-1 ]
CAS No. : 1213334-10-1
MDL No. : MFCD07772459
Formula :
C12 H17 N
Boiling Point :
-
Linear Structure Formula : -
InChI Key : SHGUHZCFMGGKFO-LBPRGKRZSA-N
M.W : 175.27
Pubchem ID : 7022814
Synonyms :
Calculated chemistry of [ 1213334-10-1 ]
Physicochemical Properties
Num. heavy atoms :
13
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.5
Num. rotatable bonds :
1
Num. H-bond acceptors :
1.0
Num. H-bond donors :
1.0
Molar Refractivity :
60.36
TPSA :
12.03 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.51 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.7
Log Po/w (XLOGP3) :
2.62
Log Po/w (WLOGP) :
2.02
Log Po/w (MLOGP) :
2.67
Log Po/w (SILICOS-IT) :
3.45
Consensus Log Po/w :
2.69
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.85
Solubility :
0.246 mg/ml ; 0.0014 mol/l
Class :
Soluble
Log S (Ali) :
-2.52
Solubility :
0.526 mg/ml ; 0.003 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.1
Solubility :
0.014 mg/ml ; 0.0000798 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.68
Safety of [ 1213334-10-1 ]
Application In Synthesis of [ 1213334-10-1 ]
* 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 [ 1213334-10-1 ]
1
[ 676494-56-7 ]
[ 1213334-10-1 ]
[ 1174130-61-0 ]
Yield Reaction Conditions Operation in experiment
With sodium tris(acetoxy)borohydride; acetic acid In 1,2-dichloro-ethane
Stage #1: 3-fluoro-4-(4-formylphenoxy)benzamide; (2S)-2-(3,5-dimethylphenyl)pyrrolidine In 1,2-dichloro-ethane at 20℃; Molecular sieve;
Stage #2: With sodium tris(acetoxy)borohydride; acetic acid In 1,2-dichloro-ethane at 20℃; for 3h;
Reference:
[1]Location in patent: scheme or table
Mitch, Charles H.; Quimby, Steven J.; Diaz, Nuria; Pedregal, Concepcion; De La Torre, Marta G.; Jimenez, Alma; Shi, Qing; Canada, Emily J.; Kahl, Steven D.; Statnick, Michael A.; McKinzie, David L.; Benesh, Dana R.; Rash, Karen S.; Barth, Vanessa N.
[Journal of Medicinal Chemistry, 2011, vol. 54, # 23, p. 8000 - 8012]
[2]Location in patent: scheme or table
Mitch, Charles H.; Quimby, Steven J.; Diaz, Nuria; Pedregal, Concepcion; De La Torre, Marta G.; Jimenez, Alma; Shi, Qing; Canada, Emily J.; Kahl, Steven D.; Statnick, Michael A.; McKinzie, David L.; Benesh, Dana R.; Rash, Karen S.; Barth, Vanessa N.
[Journal of Medicinal Chemistry, 2011, vol. 54, # 23, p. 8000 - 8012]
2
[ 1213334-10-1 ]
[ 20445-33-4 ]
C22 H24 F3 NO2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; Inert atmosphere;
Reference:
[1]Mitch, Charles H.; Quimby, Steven J.; Diaz, Nuria; Pedregal, Concepcion; De La Torre, Marta G.; Jimenez, Alma; Shi, Qing; Canada, Emily J.; Kahl, Steven D.; Statnick, Michael A.; McKinzie, David L.; Benesh, Dana R.; Rash, Karen S.; Barth, Vanessa N.
[Journal of Medicinal Chemistry, 2011, vol. 54, # 23, p. 8000 - 8012]
3
[ 1213334-10-1 ]
[ 39637-99-5 ]
C22 H24 F3 NO2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; Inert atmosphere;
Reference:
[1]Mitch, Charles H.; Quimby, Steven J.; Diaz, Nuria; Pedregal, Concepcion; De La Torre, Marta G.; Jimenez, Alma; Shi, Qing; Canada, Emily J.; Kahl, Steven D.; Statnick, Michael A.; McKinzie, David L.; Benesh, Dana R.; Rash, Karen S.; Barth, Vanessa N.
[Journal of Medicinal Chemistry, 2011, vol. 54, # 23, p. 8000 - 8012]