Alternatived Products of [ 630124-46-8 ]
Product Details of [ 630124-46-8 ]
CAS No. : 630124-46-8
MDL No. : MFCD11983171
Formula :
C26 H30 F3 N7 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ODPGGGTTYSGTGO-UHFFFAOYSA-N
M.W :
529.56
Pubchem ID : 11409972
Synonyms :
NVP-AST 487
Calculated chemistry of [ 630124-46-8 ]
Physicochemical Properties
Num. heavy atoms :
38
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.35
Num. rotatable bonds :
11
Num. H-bond acceptors :
9.0
Num. H-bond donors :
3.0
Molar Refractivity :
146.89
TPSA :
94.65 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.8 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.76
Log Po/w (XLOGP3) :
3.84
Log Po/w (WLOGP) :
4.78
Log Po/w (MLOGP) :
2.78
Log Po/w (SILICOS-IT) :
2.97
Consensus Log Po/w :
3.62
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.17
Solubility :
0.00361 mg/ml ; 0.00000681 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.52
Solubility :
0.00159 mg/ml ; 0.00000299 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-8.57
Solubility :
0.00000143 mg/ml ; 0.0000000027 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
3.76
Safety of [ 630124-46-8 ]
Application In Synthesis of [ 630124-46-8 ]
* 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 [ 630124-46-8 ]
1
[ 654-70-6 ]
AST-487
[ No CAS ]
C23 H22 N8 O3
[ No CAS ]
2
[ 654-70-6 ]
AST-487
[ No CAS ]
3
[ 876322-73-5 ]
[ 630124-46-8 ]
[ CAS Unavailable ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1.1: hydrogenchloride / toluene; ethyl acetate; water / 0.08 h / 20 - 25 °C / Large scale
1.2: 76 - 78 °C / Large scale
1.3: Large scale
2.1: potassium <i>tert</i>-butylate / tetrahydrofuran / 20 °C
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
4
[ 876322-73-5 ]
[ 630124-46-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1.1: hydrogenchloride / toluene; ethyl acetate; water / 0.08 h / 20 - 25 °C / Large scale
1.2: 76 - 78 °C / Large scale
1.3: Large scale
2.1: dimethyl sulfoxide / 100 °C
Multi-step reaction with 3 steps
1.1: hydrogenchloride / toluene; ethyl acetate; water / 0.08 h / 20 - 25 °C / Large scale
1.2: 76 - 78 °C / Large scale
1.3: Large scale
2.1: tetrahydrofuran; ethyl acetate / 0.75 h / 20 - 23 °C / Cooling; Large scale
3.1: N-ethyl-N,N-diisopropylamine / dimethyl sulfoxide / 2 h / 60 °C
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
[2]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
5
[ CAS Unavailable ]
[ 630124-46-8 ]
[ CAS Unavailable ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: potassium iodide; 1-methyl-pyrrolidin-2-one / 2 h / 100 °C
2: methylamine / tetrahydrofuran; water / 16 h / 30 °C
3: 10% Pd/C; hydrogen / tetrahydrofuran / 5 h / 3102.97 Torr
4: triethylamine / tetrahydrofuran / -5 °C
5: potassium <i>tert</i>-butylate / tetrahydrofuran / 20 °C
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
6
[ CAS Unavailable ]
[ 630124-46-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: potassium iodide; 1-methyl-pyrrolidin-2-one / 2 h / 100 °C
2: methylamine / tetrahydrofuran; water / 16 h / 30 °C
3: 10% Pd/C; hydrogen / tetrahydrofuran / 5 h / 3102.97 Torr
4: N-ethyl-N,N-diisopropylamine / dimethyl sulfoxide / 2 h / 60 °C
Multi-step reaction with 5 steps
1: potassium iodide; 1-methyl-pyrrolidin-2-one / 2 h / 100 °C
2: methylamine / tetrahydrofuran; water / 16 h / 30 °C
3: 10% Pd/C; hydrogen / tetrahydrofuran / 5 h / 3102.97 Torr
4: triethylamine / tetrahydrofuran / -5 °C
5: dimethyl sulfoxide / 100 °C
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
[2]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
7
[ 630125-91-6 ]
AST-487
[ No CAS ]
8
[ 630125-91-6 ]
C18 H16 N4 O3
[ No CAS ]
AST-487
[ No CAS ]
C23 H22 N8 O3
[ No CAS ]
9
[ 630125-91-6 ]
C18 H16 N4 O3
[ No CAS ]
AST-487
[ No CAS ]
10
[ 630125-92-7 ]
[ 630124-46-8 ]
[ CAS Unavailable ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: potassium carbonate
2: potassium <i>tert</i>-butylate / tetrahydrofuran / 20 °C
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
11
[ 630125-92-7 ]
[ 630124-46-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: potassium carbonate
2: dimethyl sulfoxide / 100 °C
Multi-step reaction with 3 steps
1: potassium carbonate
2: tetrahydrofuran; ethyl acetate / 0.75 h / 20 - 23 °C / Cooling; Large scale
3: N-ethyl-N,N-diisopropylamine / dimethyl sulfoxide / 2 h / 60 °C
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
[2]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
12
[ 2514745-52-7 ]
[ 630125-99-4 ]
[ 630124-46-8 ]
Yield Reaction Conditions Operation in experiment
86%
With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 60℃; for 2h;
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
13
[ 1069112-51-1 ]
[ 630124-46-8 ]
[ CAS Unavailable ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: methylamine / tetrahydrofuran; water / 16 h / 30 °C
2: 10% Pd/C; hydrogen / tetrahydrofuran / 5 h / 3102.97 Torr
3: triethylamine / tetrahydrofuran / -5 °C
4: potassium <i>tert</i>-butylate / tetrahydrofuran / 20 °C
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
14
[ 1069112-51-1 ]
[ 630124-46-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: methylamine / tetrahydrofuran; water / 16 h / 30 °C
2: 10% Pd/C; hydrogen / tetrahydrofuran / 5 h / 3102.97 Torr
3: N-ethyl-N,N-diisopropylamine / dimethyl sulfoxide / 2 h / 60 °C
Multi-step reaction with 4 steps
1: methylamine / tetrahydrofuran; water / 16 h / 30 °C
2: 10% Pd/C; hydrogen / tetrahydrofuran / 5 h / 3102.97 Torr
3: triethylamine / tetrahydrofuran / -5 °C
4: dimethyl sulfoxide / 100 °C
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
[2]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
15
[ 1069112-52-2 ]
[ 630124-46-8 ]
[ CAS Unavailable ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: 10% Pd/C; hydrogen / tetrahydrofuran / 5 h / 3102.97 Torr
2: triethylamine / tetrahydrofuran / -5 °C
3: potassium <i>tert</i>-butylate / tetrahydrofuran / 20 °C
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
16
[ 1069112-52-2 ]
[ 630124-46-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 10% Pd/C; hydrogen / tetrahydrofuran / 5 h / 3102.97 Torr
2: N-ethyl-N,N-diisopropylamine / dimethyl sulfoxide / 2 h / 60 °C
Multi-step reaction with 3 steps
1: 10% Pd/C; hydrogen / tetrahydrofuran / 5 h / 3102.97 Torr
2: triethylamine / tetrahydrofuran / -5 °C
3: dimethyl sulfoxide / 100 °C
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
[2]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
17
[ 630125-99-4 ]
[ 630124-46-8 ]
[ CAS Unavailable ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: triethylamine / tetrahydrofuran / -5 °C
2: potassium <i>tert</i>-butylate / tetrahydrofuran / 20 °C
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]
18
[ 630125-99-4 ]
[ 630124-46-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: triethylamine / tetrahydrofuran / -5 °C
2: dimethyl sulfoxide / 100 °C
Reference:
[1]Shieh, Wen-Chung; Mckenna, Joe; Sclafani, Joseph A.; Xue, Song; Girgis, Michael; Vivelo, James; Radetich, Branko; Prasad, Kapa
[Organic Process Research and Development, 2008, vol. 12, # 6, p. 1146 - 1155]