Alternatived Products of [ 110826-97-6 ]
Product Details of [ 110826-97-6 ]
CAS No. : 110826-97-6
MDL No. : MFCD12824227
Formula :
C14 H15 N
Boiling Point :
-
Linear Structure Formula : -
InChI Key : CHKUZHZWJGZNBC-UHFFFAOYSA-N
M.W : 197.28
Pubchem ID : 14023213
Synonyms :
Calculated chemistry of [ 110826-97-6 ]
Physicochemical Properties
Num. heavy atoms :
15
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.14
Num. rotatable bonds :
2
Num. H-bond acceptors :
1.0
Num. H-bond donors :
1.0
Molar Refractivity :
64.36
TPSA :
26.02 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) :
-5.51 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.54
Log Po/w (XLOGP3) :
2.81
Log Po/w (WLOGP) :
3.05
Log Po/w (MLOGP) :
3.34
Log Po/w (SILICOS-IT) :
3.35
Consensus Log Po/w :
3.02
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.29
Solubility :
0.1 mg/ml ; 0.000509 mol/l
Class :
Soluble
Log S (Ali) :
-3.01
Solubility :
0.191 mg/ml ; 0.000969 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-5.0
Solubility :
0.002 mg/ml ; 0.0000101 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.97
Safety of [ 110826-97-6 ]
Application In Synthesis of [ 110826-97-6 ]
* 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 [ 110826-97-6 ]
1
[ 3112-01-4 ]
[ 110826-97-6 ]
Yield Reaction Conditions Operation in experiment
With hydrogenchloride; ammonium formate 1.) 160 deg C, 4 h, 2.) reflux, 3 h; Yield given. Multistep reaction;
With ammonium formate; zinc In ethanol at 80℃; Inert atmosphere;
Reference:
[1]Rafferty; Borchardt; Grunewald
[Journal of Medicinal Chemistry, 1982, vol. 25, # 10, p. 1204 - 1208]
[2]Telzerow, Aline; Paris, Juraj; Håkansson, Maria; González-Sabín, Javier; Ríos-Lombardía, Nicolás; Schürmann, Martin; Gröger, Harald; Morís, Francisco; Kourist, Robert; Schwab, Helmut; Steiner, Kerstin
[ACS Catalysis, 2019, vol. 9, # 2, p. 1140 - 1148]