Alternatived Products of [ 1126736-22-8 ]
Product Details of [ 1126736-22-8 ]
CAS No. : 1126736-22-8
MDL No. : MFCD13181565
Formula :
C7 H13 NO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : HTFMTRPNNXNQRN-ZETCQYMHSA-N
M.W :
143.18
Pubchem ID : 44141764
Synonyms :
Calculated chemistry of [ 1126736-22-8 ]
Physicochemical Properties
Num. heavy atoms :
10
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.86
Num. rotatable bonds :
1
Num. H-bond acceptors :
2.0
Num. H-bond donors :
1.0
Molar Refractivity :
41.82
TPSA :
40.54 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-7.46 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.55
Log Po/w (XLOGP3) :
-0.41
Log Po/w (WLOGP) :
-0.39
Log Po/w (MLOGP) :
-0.05
Log Po/w (SILICOS-IT) :
0.31
Consensus Log Po/w :
0.2
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-0.4
Solubility :
56.6 mg/ml ; 0.395 mol/l
Class :
Very soluble
Log S (Ali) :
0.02
Solubility :
151.0 mg/ml ; 1.05 mol/l
Class :
Highly soluble
Log S (SILICOS-IT) :
-0.11
Solubility :
111.0 mg/ml ; 0.776 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.63
Safety of [ 1126736-22-8 ]
Application In Synthesis of [ 1126736-22-8 ]
* 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.
Downstream synthetic route of [ 1126736-22-8 ]
1
[ 1126736-22-8 ]
[ 100-39-0 ]
C14 H19 NO2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With sodium hydride In dichloromethane at 20℃;
2
[ 34456-78-5 ]
N-acetyl-(R)-3-hydroxypiperidine
[ No CAS ]
[ 1126736-22-8 ]
Yield Reaction Conditions Operation in experiment
With Daucus carota; water In ethanol at 20℃; for 48h; optical yield given as %ee; enantioselective reaction;
3
[ 1126736-22-8 ]
C13 H17 FN2 O2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: N,N-dimethyl-formamide / 20 - 70 °C
Reference:
[1]Morgan, Bradley P.; Muci, Alexander; Lu, Pu-Ping; Qian, Xiangping; Tochimoto, Todd; Smith, Whitney W.; Garard, Marc; Kraynack, Erica; Collibee, Scott; Suehiro, Ion; Tomasi, Adam; Valdez, S. Corey; Wang, Wenyue; Jiang, Hong; Hartman, James; Rodriguez, Hector M.; Kawas, Raja; Sylvester, Sheila; Elias, Kathleen A.; Godinez, Guillermo; Lee, Kenneth; Anderson, Robert; Sueoka, Sandra; Xu, Donghong; Wang, Zhengping; Djordjevic, Nebojsa; Malik, Fady I.; Morgans, David J.
[ACS Medicinal Chemistry Letters, 2010, vol. 1, # 9, p. 472 - 477]
4
[ 1126736-22-8 ]
[ 859838-52-1 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: N,N-dimethyl-formamide / 20 - 70 °C
3: N-ethyl-N,N-diisopropylamine / 20 °C
Reference:
[1]Morgan, Bradley P.; Muci, Alexander; Lu, Pu-Ping; Qian, Xiangping; Tochimoto, Todd; Smith, Whitney W.; Garard, Marc; Kraynack, Erica; Collibee, Scott; Suehiro, Ion; Tomasi, Adam; Valdez, S. Corey; Wang, Wenyue; Jiang, Hong; Hartman, James; Rodriguez, Hector M.; Kawas, Raja; Sylvester, Sheila; Elias, Kathleen A.; Godinez, Guillermo; Lee, Kenneth; Anderson, Robert; Sueoka, Sandra; Xu, Donghong; Wang, Zhengping; Djordjevic, Nebojsa; Malik, Fady I.; Morgans, David J.
[ACS Medicinal Chemistry Letters, 2010, vol. 1, # 9, p. 472 - 477]
5
[ 1126736-22-8 ]
[ 2265-94-3 ]
C13 H15 FN2 O4
[ No CAS ]
Yield Reaction Conditions Operation in experiment
In N,N-dimethyl-formamide at 20 - 70℃;
Reference:
[1]Location in patent: scheme or table
Morgan, Bradley P.; Muci, Alexander; Lu, Pu-Ping; Qian, Xiangping; Tochimoto, Todd; Smith, Whitney W.; Garard, Marc; Kraynack, Erica; Collibee, Scott; Suehiro, Ion; Tomasi, Adam; Valdez, S. Corey; Wang, Wenyue; Jiang, Hong; Hartman, James; Rodriguez, Hector M.; Kawas, Raja; Sylvester, Sheila; Elias, Kathleen A.; Godinez, Guillermo; Lee, Kenneth; Anderson, Robert; Sueoka, Sandra; Xu, Donghong; Wang, Zhengping; Djordjevic, Nebojsa; Malik, Fady I.; Morgans, David J.
[ACS Medicinal Chemistry Letters, 2010, vol. 1, # 9, p. 472 - 477]
Yield Reaction Conditions Operation in experiment
With triethylamine In chloroform at 20℃; for 2h;
25-4 1 -[4-(Hydroxymethyl)piperidin-1-yl]ethan-1 -one
General procedure: Triethylamine (6.41 mL) and acetic acid anhydride (3.49 mL) were added to a solution of commercially available 4-piperidine methanol (3.98 g) in chloroform (50 mL), and the mixture was stirred at room temperature for 2 hours. An aqueous solution of saturated sodium hydrogen carbonate was added to the reaction mixture, and the solvent was distilled off under reduced pressure. The obtained residue was purified by silica gel column chromatography (chloroform/methanol = 99:1 to 4:1) and then was purified by NH silica gel column chromatography (ethyl acetate/ methanol = 99:1 to 4:1) again to give the title compound (4.87 g) as a colorless oily substance. 1H NMR (600 MHz, CHLOROFORM-d) δ ppm 1.11 - 1.27 (m, 2 H) 1.71 - 1.79 (m, 2 H) 1.81 - 1.86 (m, 1 H) 2.10 (s, 3 H) 2.52 - 2.59 (m, 1 H) 2.99 - 3.10 (m, 1 H) 3.47 - 3.56 (m, 2 H) 3.81 - 3.87 (m, 1 H) 4.62 - 4.67 (m, 1 H). MS ESI/APCI Multi posi: 158 [M+H]+.