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[ CAS No. 156425-08-0 ] {[proInfo.proName]}

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Chemical Structure| 156425-08-0
Chemical Structure| 156425-08-0
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Product Details of [ 156425-08-0 ]

CAS No. :156425-08-0 MDL No. :MFCD23703477
Formula : C7H6ClF3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :YSQAWXIJOLCDIC-UHFFFAOYSA-N
M.W : 226.58 Pubchem ID :66937507
Synonyms :

Calculated chemistry of [ 156425-08-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.94
TPSA : 61.27 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 3.68
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 2.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.271 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.114 mg/ml ; 0.000504 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.266 mg/ml ; 0.00117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 156425-08-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 156425-08-0 ]

* 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 [ 156425-08-0 ]

[ 156425-08-0 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 156425-08-0 ]
  • [ 530-62-1 ]
  • [ 1193384-74-5 ]
YieldReaction ConditionsOperation in experiment
87% In water; N,N-dimethyl-formamide at 20℃; Molecular sieve; 113.C.B The Pt/C from Step A was filtered off and washed with dry DMF (250 mL). The filtrate solution was concentrated to 750 mL. Activated 3A molecular sieves (100 g) was added and the solution was stirred at room temperature for 3 hours. The molecular sieves was filtered off and washed with dry DMF (250 mL). To the dried DMF solution, was added as solid CDI (125 g, 0.77 mol, 1.1 equiv.), (slightly exothermic), at room temperature. After stirring at room temperature for 30 minutes. Water (1.8 L) was added. The resulting suspension was stirred at room temperature overnight. The precipitated white solid was collected by filtration, washed with water, dried thoroughly to afford the title compound (154.6 g, 87%). MS [M+H]+ found 253.1
  • 2
  • [ 914637-23-3 ]
  • [ 156425-08-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;platinum on carbon; In water; N,N-dimethyl-formamide; at 20℃; under 2585.81 Torr; for 16.0h; 5-Chloro-2-nitro- 4-trifluoronnethoxy-phenylannine (180 g, 0.7 mol, 1.0 equiv.) was dissolved in dry DMF (1 L) and then 5% Pt/C containing 50.2% water (4.0 g) was added. The reaction solution was hydrogenated (50 psi) at room temperature for 16 hours. HPLC analysis indicated complete reaction. MS [M+H]+ found 225.2. The reaction solution was used on the next step without isolation.
  • 3
  • [ 156425-08-0 ]
  • [ 1193384-75-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: water; N,N-dimethyl-formamide / 20 °C / Molecular sieve 2.1: trichlorophosphate / 6 h / Reflux 2.2: 20 °C / pH 8
  • 4
  • [ 156425-08-0 ]
  • [ 1193384-76-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: water; N,N-dimethyl-formamide / 20 °C / Molecular sieve 2.1: trichlorophosphate / 6 h / Reflux 2.2: 20 °C / pH 8 3.1: potassium carbonate / N,N-dimethyl-formamide / 20 °C
  • 5
  • [ 156425-08-0 ]
  • [ 1193383-09-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: water; N,N-dimethyl-formamide / 20 °C / Molecular sieve 2.1: trichlorophosphate / 6 h / Reflux 2.2: 20 °C / pH 8 3.1: potassium carbonate / N,N-dimethyl-formamide / 20 °C 4.1: potassium carbonate / N,N-dimethyl-formamide / 10 h / 70 °C 5.1: lithium hydroxide monohydrate; water / N,N-dimethyl-formamide / 6 h / 70 °C 5.2: 20 °C / pH 4
  • 6
  • [ 156425-08-0 ]
  • [ 1193384-77-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: water; N,N-dimethyl-formamide / 20 °C / Molecular sieve 2.1: trichlorophosphate / 6 h / Reflux 2.2: 20 °C / pH 8 3.1: potassium carbonate / N,N-dimethyl-formamide / 20 °C 4.1: potassium carbonate / N,N-dimethyl-formamide / 10 h / 70 °C
  • 8
  • [ 156425-08-0 ]
  • [ 28081-53-0 ]
  • 4-((6-chloro-5-(trifluoromethoxy)-1H-benzo[d]imidazol-2-yl)methyl)-2-ethylphthalazin-1(2H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 4-chloro-5-(trifluoromethoxy)benzene-1,2-diamine; 2-(3-ethyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 0 - 20℃; Stage #2: With acetic acid at 70℃; for 4h;
  • 9
  • [ 156425-08-0 ]
  • 2-(3-(1-(tert-butoxycarbonyl)pyrrolidin-3-yl)-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid [ No CAS ]
  • tert-butyl 3-(4-(2-((2-amino-5-chloro-4-(trifluoromethoxy)phenyl)amino)-2-oxoethyl)-1-oxophthalazin-2(1H)-yl)pyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃;
  • 12
  • [ 156425-08-0 ]
  • tert-butyl 3-(4-((6-chloro-5-(trifluoromethoxy)-1H-benzo[d]imidazol-2-yl)methyl)-1-oxophthalazin-2(1H)-yl)pyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C 2: acetic acid / 2 h / 70 °C
  • 14
  • [ 156425-08-0 ]
  • 4-((6-chloro-5-(trifluoromethoxy)-1H-benzo[d]imidazol-2-yl)methyl)-2-(pyrrolidin-3-yl)phthalazin-1(2H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C 2: acetic acid / 2 h / 70 °C 3: trifluoroacetic acid / dichloromethane / 20 °C
  • 15
  • [ 156425-08-0 ]
  • 4-((6-chloro-5-(trifluoromethoxy)-1H-benzo[d]imidazol-2-yl)methyl)-2-(2-morpholino-2-oxoethyl)phthalazin-1(2H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 0 - 20 °C 1.2: 4 h / 70 °C 2.1: trifluoroacetic acid / dichloromethane / 2.5 h / 0 - 20 °C 3.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 2 h / 20 °C
  • 16
  • [ 156425-08-0 ]
  • 2-(3-(2-(tert-butoxy)-2-oxoethyl)-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid [ No CAS ]
  • C23H20ClF3N4O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 4-chloro-5-(trifluoromethoxy)benzene-1,2-diamine; 2-(3-(2-(tert-butoxy)-2-oxoethyl)-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 0 - 20℃; Stage #2: With acetic acid at 70℃; for 4h;
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