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[ CAS No. 630124-46-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 630124-46-8
Chemical Structure| 630124-46-8
Structure of 630124-46-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 630124-46-8 ]

CAS No. :630124-46-8 MDL No. :MFCD11983171
Formula : C26H30F3N7O2 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 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

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 ]

[ 630124-46-8 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 654-70-6 ]
  • AST-487 [ No CAS ]
  • C23H22N8O3 [ No CAS ]
  • 3
  • [ 876322-73-5 ]
  • [ 630124-46-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation 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
  • 4
  • [ 876322-73-5 ]
  • [ 630124-46-8 ]
YieldReaction ConditionsOperation 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
  • 5
  • [ CAS Unavailable ]
  • [ 630124-46-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation 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
  • 6
  • [ CAS Unavailable ]
  • [ 630124-46-8 ]
YieldReaction ConditionsOperation 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
  • 7
  • [ 630125-91-6 ]
  • AST-487 [ No CAS ]
  • 8
  • [ 630125-91-6 ]
  • C18H16N4O3 [ No CAS ]
  • AST-487 [ No CAS ]
  • C23H22N8O3 [ No CAS ]
  • 9
  • [ 630125-91-6 ]
  • C18H16N4O3 [ No CAS ]
  • AST-487 [ No CAS ]
  • 10
  • [ 630125-92-7 ]
  • [ 630124-46-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate 2: potassium <i>tert</i>-butylate / tetrahydrofuran / 20 °C
  • 11
  • [ 630125-92-7 ]
  • [ 630124-46-8 ]
YieldReaction ConditionsOperation 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
  • 12
  • [ 2514745-52-7 ]
  • [ 630125-99-4 ]
  • [ 630124-46-8 ]
YieldReaction ConditionsOperation in experiment
86% With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 60℃; for 2h;
  • 13
  • [ 1069112-51-1 ]
  • [ 630124-46-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation 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
  • 14
  • [ 1069112-51-1 ]
  • [ 630124-46-8 ]
YieldReaction ConditionsOperation 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
  • 15
  • [ 1069112-52-2 ]
  • [ 630124-46-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation 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
  • 16
  • [ 1069112-52-2 ]
  • [ 630124-46-8 ]
YieldReaction ConditionsOperation 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
  • 17
  • [ 630125-99-4 ]
  • [ 630124-46-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / tetrahydrofuran / -5 °C 2: potassium <i>tert</i>-butylate / tetrahydrofuran / 20 °C
  • 18
  • [ 630125-99-4 ]
  • [ 630124-46-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / tetrahydrofuran / -5 °C 2: dimethyl sulfoxide / 100 °C
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