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[ CAS No. 1214377-42-0 ] {[proInfo.proName]}

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Chemical Structure| 1214377-42-0
Chemical Structure| 1214377-42-0
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Quality Control of [ 1214377-42-0 ]

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Product Citations

Product Details of [ 1214377-42-0 ]

CAS No. :1214377-42-0 MDL No. :MFCD13185815
Formula : C7H5BrF3NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZIOFHXRZJCIBCO-UHFFFAOYSA-N
M.W : 256.02 Pubchem ID :53393182
Synonyms :

Calculated chemistry of [ 1214377-42-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.43
TPSA : 22.12 ?2

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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 4.02
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.113 mg/ml ; 0.00044 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.363 mg/ml ; 0.00142 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0326 mg/ml ; 0.000127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.08

Safety of [ 1214377-42-0 ]

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

Application In Synthesis of [ 1214377-42-0 ]

* 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 [ 1214377-42-0 ]

[ 1214377-42-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 121643-44-5 ]
  • [ 1214377-42-0 ]
YieldReaction ConditionsOperation in experiment
74% Intermediate 1 : 5-Bromo-<strong>[121643-44-5]2-methoxy-3-trifluoromethyl-pyridine</strong> To <strong>[121643-44-5]2-methoxy-3-(trifluoromethyl)pyridine</strong> (20.0 g, 1 13.0 mmol) and 1 ,3-dibromo-5,5- dimethylimidazolidine-2,4-dione (43.6 g, 152.0 mmol) was added TFA (80 mL) and the resulting mixture stirred at rt for 18h under argon. The TFA was removed in vacuo (50 mbar, 45C) and the residue suspended in tert-butyl methyl ether (200 mL). The resulting colourless solid was removed by filtration and washed with tert-butyl methyl ether (50 mL). The filtrate was concentrated in vacuo and suspended in EtOAc (50 mL) The insoluble colourless solid was removed by filtration and washed with EtOAc (50 mL).The filtrate was concentrated in vacuo, diluted with heptane/ tert-butyl methyl ether (5/1 , 20 mL) and the insoluble colourless solid was removed by filtration. The filtrate was purified by column chromatography on silica gel with heptane / EtOAc, 100/0 to 90/10. The crude product was filtered through a plug of NaHC03 (20g) and the filtrate evaporated in vacuo to give a golden oil (27.9 g). The oil was dissolved in heptanes (20 mL) and purified by filtered through a plug of silica gel (80 g), eluting with heptane to give 5-bromo-<strong>[121643-44-5]2-methoxy-3-(trifluoromethyl)pyridine</strong> as a colourless oil (22.5g, 74% yield). 1 H-NMR (400 MHz, DMSO-d6, 298 K): delta ppm 4.03 (s, 3H) 7.95 (d, 1 H) 8.4 (d, 1 H).
74% With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; In trifluoroacetic acid; at 20℃; for 18h;Inert atmosphere; Intermediate 1 : 5-Bromo-<strong>[121643-44-5]2-methoxy-3-trifluoromethyl-pyridine</strong>To <strong>[121643-44-5]2-methoxy-3-(trifluoromethyl)pyridine</strong> (20.0 g, 1 13.0 mmol) and 1 ,3-dibromo-5,5- dimethylimidazolidine-2,4-dione (43.6 g, 152.0 mmol) was added TFA (80 mL) and the resulting mixture stirred at rt for 18h under argon. The TFA was removed in vacuo (50 mbar, 45C) and the residue suspended in tert-butyl methyl ether (200 mL). The resulting colourless solid was removed by filtration and washed with tert-butyl methyl ether (50 mL). The filtrate was concentrated in vacuo and suspended in EtOAc (50 mL) The insoluble colourless solid was removed by filtration and washed with EtOAc (50 mL).The filtrate was concentrated in vacuo, diluted with heptane/ tert-butyl methyl ether (5/1 , 20 mL) and the insoluble colourless solid was removed by filtration. The filtrate was purified by column chromatography on silica gel with heptane / EtOAc, 100/0 to 90/10. The crude product was filtered through a plug of NaHC03 (20g) and the filtrate evaporated in vacuo to give a golden oil (27.9 g). The oil was dissolved in heptanes (20 mL) and purified by filtered through a plug of silica gel (80 g), eluting with heptane to give 5-bromo-<strong>[121643-44-5]2-methoxy-3-(trifluoromethyl)pyridine</strong> as a colourless oil (22.5g, 74% yield). 1H-NMR (400 MHz, DMSO-d6, 298 K): delta ppm 4.03 (s, 3H) 7.95 (d, 1 H) 8.4 (d, 1 H).
74% With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; trifluoroacetic acid; at 20℃; for 18h;Inert atmosphere; To <strong>[121643-44-5]2-methoxy-3-(trifluoromethyl)pyridine</strong> (20.0 g, 1 13.0 mmol) and 1 ,3-dibromo-5,5-dimethylimidazolidine-2,4-dione (43.6 g, 152.0 mmol) was added TFA (80 ml_) and the resulting mixture stirred at rt for 8h under argon. The TFA was removed in vacuo (50 mbar, 45C) and the residue suspended in tert-butyl methyl ether (200 ml_). The resultingcolourless solid was removed by filtration and washed with tert-butyl methyl ether (50 mL). The filtrate was concentrated in vacuo and suspended in EtOAc (50 mL) The insoluble colourless solid was removed by filtration and washed with EtOAc (50 mL).The filtrate was concentrated in vacuo, diluted with heptane/ tert-butyl methyl ether (5/1 , 20 mL) and the insoluble colourless solid was removed by filtration. The filtrate was purified by column chromatography on silica gel with heptane / EtOAc, 100/0 to 90/10. The crude product was filtered through a plug of NaHC03 (20g) and the filtrate evaporated in vacuo to give a golden oil (27.9 g). The oil was dissolved in heptanes (20 mL) and purified by filtered through a plug of silica gel (80 g), eluting with heptane to give 5-bromo-<strong>[121643-44-5]2-methoxy-3-(trifluoromethyl)pyridine</strong> as a colourless oil (22.5g, 74% yield).1H-NMR (400 MHz, DMSO-d6,298 K): delta ppm 4.03 (s, 3H) 7.95 (d, 1 H) 8.4 (d, 1 H).
74% With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; trifluoroacetic acid; at 20℃; for 18h;Inert atmosphere; Intermediate 1 5-Bromo-<strong>[121643-44-5]2-methoxy-3-trifluoromethyl-pyridine</strong> To <strong>[121643-44-5]2-methoxy-3-(trifluoromethyl)pyridine</strong> (20.0 g, 113.0 mmol) and 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione (43.6 g, 152.0 mmol) was added TFA (80 mL) and the resulting mixture stirred at rt for 18 h under argon. The TFA was removed in vacuo (50 mbar, 45 C.) and the residue suspended in tert-butyl methyl ether (200 mL). The resulting colourless solid was removed by filtration and washed with tert-butyl methyl ether (50 mL). The filtrate was concentrated in vacuo and suspended in EtOAc (50 mL) The insoluble colourless solid was removed by filtration and washed with EtOAc (50 mL). The filtrate was concentrated in vacuo, diluted with heptane/tert-butyl methyl ether (5/1, 20 mL) and the insoluble colourless solid was removed by filtration. The filtrate was purified by column chromatography on silica gel with heptane/EtOAc, 100/0 to 90/10. The crude product was filtered through a plug of NaHCO3 (20 g) and the filtrate evaporated in vacuo to give a golden oil (27.9 g). The oil was dissolved in heptanes (20 mL) and purified by filtered through a plug of silica gel (80 g), eluting with heptane to give 5-bromo-<strong>[121643-44-5]2-methoxy-3-(trifluoromethyl)pyridine</strong> as a colourless oil (22.5 g, 74% yield). 1H-NMR (400 MHz, DMSO-d6, 298 K): delta ppm 4.03 (s, 3H) 7.95 (d, 1H) 8.4 (d, 1H).
52% With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; trifluoroacetic acid; at 20℃; for 16h; 2-Methoxy-3-trifluoromethyl-pyridine (2.7 g, 14.79 mmol) and 1 ,3-dibromo-5,5- dimethylhydantoin (5.28g, 18.48 mmol) were placed in a round-bottom flask. To this mixture was slowly added 40ml TFA. The mixture was stirred overnight at ambient temperature (16h). After completion of the reaction, TFA solvent was evaporated in vacuo and the resulting residue was neutralized to pH6-7 by the addition of saturated NaHC03. The aqueous layer was extracted with DCM two times and the combined extract was washed with brine, dried over magnesium sulfate and concentrated in vacuo to give a mixture of oil and white solid. The residue was redissolved into 20% Ethylacetate/Heptane (50ml) and the insoluble white solid was filtered off. The filtrate was concentrated and then purified by Flash- chromatography on silica gel (EtOAc/Heptane 5/95) to give 5-Bromo-2-methoxy-3- trifluoromethyl-pyridine as a colorless liquid (2.08 g, 52% yield).1 H-NMR (400 MHz, DMSO-d6, 298 K): ? ppm 4.03 (s, 3H) 7.95 (d, 1 H) 8.4 (d, 1 H).
9.4 g With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; trifluoroacetic acid; at 20℃; for 22h; Preparation Example 36 2-Methoxy-3-(trifluoromethyl)pyridine (8 g), 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione (17 g), and trifluoroacetic acid (32 mL) were mixed, followed by stirring at room temperature for 22 hours. The reaction mixture was concentrated under reduced pressure, and to the residue was added diisopropyl ether. The precipitated solid was separated by filtration and the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography (hexane-ethyl acetate) to obtain 5-bromo-<strong>[121643-44-5]2-methoxy-3-(trifluoromethyl)pyridine</strong> (9.4 g) as an oil.

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; ;