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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 : |
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.88 |
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: |
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* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phosphorus pentachloride at 150℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrazine hydrate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium sulfide; water |
Yield | Reaction Conditions | Operation 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; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phosphorus pentachloride at 120 - 130℃; |
Yield | Reaction Conditions | Operation 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%. |
Yield | Reaction Conditions | Operation 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). |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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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