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[ CAS No. 40381-91-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 40381-91-7
Chemical Structure| 40381-91-7
Chemical Structure| 40381-91-7
Structure of 40381-91-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40381-91-7 ]

CAS No. :40381-91-7 MDL No. :MFCD19707185
Formula : C6HCl3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :GCNVFPGCHKJKJK-UHFFFAOYSA-N
M.W : 207.44 Pubchem ID :3016181
Synonyms :

Calculated chemistry of [ 40381-91-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.98
TPSA : 36.68 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) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.0663 mg/ml ; 0.00032 mol/l
Class : Soluble
Log S (Ali) : -3.56
Solubility : 0.0573 mg/ml ; 0.000276 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0225 mg/ml ; 0.000108 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 40381-91-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 40381-91-7 ]

* 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 [ 40381-91-7 ]

[ 40381-91-7 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 19867-18-6 ]
  • 4,6-dichloro-2-hydroxy-nicotinonitrile [ No CAS ]
  • [ 40381-91-7 ]
YieldReaction ConditionsOperation in experiment
With phosphorus pentachloride at 150℃;
  • 2
  • [ 40381-91-7 ]
  • 4,6-dichloro-2-hydroxy-nicotinonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide
  • 3
  • [ 40381-91-7 ]
  • 6-chloro-4-hydrazino-2-hydroxy-nicotinonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate
  • 4
  • [ 40381-91-7 ]
  • 4,6-dichloro-2-mercapto-nicotinonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium sulfide; water
YieldReaction ConditionsOperation in experiment
2,4,6-Trihydroxy-nicotinsaeurenitril, POCl3;
2,4,6-Trihydroxynicotinamid, POCl3;
2,4,6-Trioxo-piperidin-carbonsaeure-3-amid, POCl3, Dimethylanilin;
Trihydroxynicotin-nitril, POCl3;
Trihydroxynicotinonitril, POCl3;

YieldReaction ConditionsOperation in experiment
With phosphorus pentachloride at 120 - 130℃;
  • 7
  • [ 40381-91-7 ]
  • [ 53815-29-5 ]
YieldReaction ConditionsOperation in experiment
With 5% Pd/CeO2 In water at 140℃; for 18h; 70 Example 70 100mg Pd/CeO2 (mass percentage of Pd load: 5.0%, mass percentage of the entire catalytic material in the mixture: 1.7%), 60mg 2,4,6-trichloropyridine-3-carbonitrile (in the mixture) Mass percentage: 1%), mixed evenly; reaction at 140 for 18 hours, conversion of 2,4,6-trichloropyridine-3-carbonitrile 98.5%,The corresponding selectivity of 2,4,6-trichloronicotinamide is >99.0%.
  • 8
  • [ 40381-91-7 ]
  • [ 100-51-6 ]
  • 4-(benzyloxy)-2,6-dichloropyridine-3-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
62.4 mg Stage #1: benzyl alcohol With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.166667h; Stage #2: 2,4,6-trichloropyridine-3-carbonitrile In N,N-dimethyl-formamide; mineral oil at 0℃; for 4h; 3.A A) 4-(Benzyloxy)-2,6-dichloropyridine-3-carbonitrile Benzyl alcohol (79 mg) was added to a DMF (1 mL) solution of sodium hydride (60% content, 31.7 mg) at 0 °C. The mixture was stirred for 10 minutes at 0 °C. A DMF (1 mL) solution of 2,4,6-trichloropyridine-3-carbonitrile (137 mg) was added to the mixture at 0 °C. The mixture was stirred for four hours at 0 °C. Water was added to the mixture at 0 °C, which was then extracted with ethyl acetate. After the organic layer was separated and washed with water and a saturated saline solution, it was dried with anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to obtain the title compound (62.4 mg). lH NMR (300 MHz, CDCl3) δ 5.29 (2H, s), 6.95 (1H, s), 7.37-7.46 (5H, m).
  • 9
  • [ 40381-91-7 ]
  • 4-(benzyloxy)-2-chloro-6-(4-fluorophenyl)pyridine-3-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.17 h / 0 °C 1.2: 4 h / 0 °C 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate / tetrahydrofuran; water / 80 °C / Inert atmosphere
  • 10
  • [ 40381-91-7 ]
  • 4'-(benzyloxy)-3-[(1-ethyl-1H-pyrazole-4-yl)methyl]-6’-(fluorophenyl)-2-oxo-2H-[1,2’-bipyridine]-3'-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.17 h / 0 °C 1.2: 4 h / 0 °C 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate / tetrahydrofuran; water / 80 °C / Inert atmosphere 3.1: caesium carbonate; tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / toluene / 1 h / 100 °C / Sealed tube; Inert atmosphere; Microwave irradiation
  • 11
  • [ 40381-91-7 ]
  • 3-[(1-ethyl-1H-pyrazole-4-yl)methyl]-6'-(4-fluorophenyl)-4’-hydroxy-2-oxo-2H-[1,2’-bipyridine]-3'-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.17 h / 0 °C 1.2: 4 h / 0 °C 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate / tetrahydrofuran; water / 80 °C / Inert atmosphere 3.1: caesium carbonate; tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / toluene / 1 h / 100 °C / Sealed tube; Inert atmosphere; Microwave irradiation 4.1: palladium 10% on activated carbon; methanol; hydrogen / tetrahydrofuran / 2 h / 10 - 35 °C
  • 12
  • [ 40381-91-7 ]
  • 3-[(1-ethyl-1H-pyrazole-4-yl)methyl]-6’-(4-fluorophenyl)-2-oxo-4’-(2,2,2-trifluoroethoxy)-2H-[1,2'-bipyridine]-3'-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.17 h / 0 °C 1.2: 4 h / 0 °C 2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate / tetrahydrofuran; water / 80 °C / Inert atmosphere 3.1: caesium carbonate; tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / toluene / 1 h / 100 °C / Sealed tube; Inert atmosphere; Microwave irradiation 4.1: palladium 10% on activated carbon; methanol; hydrogen / tetrahydrofuran / 2 h / 10 - 35 °C 5.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 80 °C
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