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[ CAS No. 260355-20-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 260355-20-2
Chemical Structure| 260355-20-2
Chemical Structure| 260355-20-2
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Product Details of [ 260355-20-2 ]

CAS No. :260355-20-2 MDL No. :MFCD09037801
Formula : C7H3ClF3I Boiling Point : -
Linear Structure Formula :- InChI Key :MCIFWVOVVPVBRJ-UHFFFAOYSA-N
M.W : 306.45 Pubchem ID :43145392
Synonyms :

Calculated chemistry of [ 260355-20-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.17
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 4.08
Log Po/w (WLOGP) : 5.12
Log Po/w (MLOGP) : 4.8
Log Po/w (SILICOS-IT) : 4.46
Consensus Log Po/w : 4.17

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.00745 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble
Log S (Ali) : -3.79
Solubility : 0.0503 mg/ml ; 0.000164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00447 mg/ml ; 0.0000146 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 260355-20-2 ]

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 [ 260355-20-2 ]

* 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.

  • Upstream synthesis route of [ 260355-20-2 ]
  • Downstream synthetic route of [ 260355-20-2 ]

[ 260355-20-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1132942-88-1 ]
  • [ 260355-20-2 ]
YieldReaction ConditionsOperation in experiment
69% With trichlorophosphate In N,N-dimethyl-formamide at 130℃; for 1 h; Microwave irradiation The 4-iodo-2-trifluoromethylphenol (10 mmol) obtained in 1.1 was dissolved in 20 ml of DMF.Phosphorus oxychloride (10.5 mmol) was then added and the system was placed under microwave atmosphere and heated to 130 ° C for 1 hour. After the reaction was completed, the system was cooled to room temperature, 30 ml of water was added thereto, and the mixture was stirred for 10 minutes, and then extracted with 30 ml of dichloromethane, and the organic phase was dried over anhydrous sodium sulfate, filtered, and the filtrate was evaporated under reduced pressure. The petroleum ether was used as an eluent and flash column chromatography to give 2.1 g of pale yellow 1-chloro-4-iodo-2-trifluoromethylbenzene as a solid powder, yield 69percent.
69% With trichlorophosphate In N,N-dimethyl-formamide at 130℃; for 1 h; Microwave irradiation The 4-iodo-2-trifluoromethylphenol (10 mmol) obtained in 1.1 was dissolved in 20 ml of DMF, then phosphorus oxychloride (10.5 mmol) was added, and the system was placed in a microwave environment and heated to 130 ° C. , the reaction was 1 hour. After the reaction was completed, the system was cooled to room temperature, 30 ml of water was added thereto, and the mixture was stirred for 10 minutes, and then extracted with 30 ml of dichloromethane, and the organic phase was dried over anhydrous sodium sulfate, filtered, and the filtrate was evaporated under reduced pressure. The petroleum ether was used as an eluent and flash column chromatography to give 2.1 g of pale yellow 1-chloro-4-iodo-2-trifluoromethylbenzene as a solid powder, yield 69percent.
69% With trichlorophosphate In N,N-dimethyl-formamide at 130℃; for 1 h; Microwave irradiation The 4-iodo-2-trifluoromethylphenol (10 mmol) obtained in 1.1 was dissolved in 20 ml of DMF.Then add phosphorus oxychloride (10.5 mmol),Put the system in a microwave environment,Heat to 130 ° C and react for 1 hour.After the reaction is completed, the system is cooled to room temperature.Add 30 ml of water to it and stir for 10 minutes.Add 30 ml of dichloromethane and extract.The organic phase was dried over anhydrous sodium sulfate and filtered.The filtrate is distilled off under reduced pressure.The residue uses petroleum ether as the eluent,Rapid column chromatography separation,A solid powder of 2.1 g of pale yellow 1-chloro-4-iodo-2-trifluoromethylbenzene was obtained in a yield of 69percent.
69% With trichlorophosphate In N,N-dimethyl-formamide at 130℃; for 1 h; Microwave irradiation The 4-iodo-2-trifluoromethylphenol (10 mmol) obtained in 1.1 was dissolved in 20 ml of DMF, then phosphorus oxychloride (10.5 mmol) was added, and the system was placed in a microwave environment and heated to 130 ° C, the reaction was 1 hour. After the reaction was completed, the system was cooled to room temperature, 30 ml of water was added thereto, and the mixture was stirred for 10 minutes, and then extracted with 30 ml of dichloromethane, and the organic phase was dried over anhydrous sodium sulfate, filtered, and the filtrate was evaporated under reduced pressure. The petroleum ether was used as an eluent and flash column chromatography to give 2.1 g of pale yellow 1-chloro-4-iodo-2-trifluoromethylbenzene as a solid powder, yield 69percent.
69% With trichlorophosphate In N,N-dimethyl-formamide at 130℃; for 1 h; Microwave irradiation The 4-iodo-2-trifluoromethylphenol (10 mmol) obtained in 1.1 was dissolved in 20 ml of DMF, then phosphorus oxychloride (10.5 mmol) was added, and the system was placed in a microwave environment and heated to 130 ° C. , the reaction was 1 hour. After the reaction was completed, the system was cooled to room temperature, 30 ml of water was added thereto, and the mixture was stirred for 10 minutes, and then extracted with 30 ml of dichloromethane, and the organic phase was dried over anhydrous sodium sulfate, filtered, and the filtrate was evaporated under reduced pressure. Petroleum ether as an eluent, fast column chromatography,A solid powder of 2.1 g of pale yellow 1-chloro-4-iodo-2-trifluoromethylbenzene was obtained in a yield of 69percent
69% With trichlorophosphate In N,N-dimethyl-formamide at 130℃; for 1 h; Microwave irradiation Will get 1.14-iodo-2-trifluoromethylphenol (10 mmol) was dissolved in 20 ml of DMF.Then add phosphorus oxychloride (10.5 mmol) and place the system in a microwave environment.Heat to 130 ° C,The reaction was for 1 hour.After the reaction was completed, the system was cooled to room temperature, 30 ml of water was added thereto, and the mixture was stirred for 10 minutes.After adding 30 ml of dichloromethane, the organic phase was dried over anhydrous sodium sulfate and filtered.The residue was purified by column chromatography using petroleum ether as eluent.Yellow 1-chloro-4-iodo-2-trifluoromethylbenzene solid powder, yield 69percent
69% With trichlorophosphate In N,N-dimethyl-formamide at 130℃; for 1 h; Microwave irradiation The 4-iodo-2-trifluoromethylphenol (10 mmol) obtained in 1.1 was dissolved in 20 ml of DMF, then phosphorus oxychloride (10.5 mmol) was added, and the system was placed in a microwave environment and heated to 130 ° C. , the reaction was 1 hour. After the reaction was completed, the system was cooled to room temperature, 30 ml of water was added thereto, and the mixture was stirred for 10 minutes, and then extracted with 30 ml of dichloromethane, and the organic phase was dried over anhydrous sodium sulfate, filtered, and the filtrate was evaporated under reduced pressure. The petroleum ether was used as an eluent and flash column chromatography to give 2.1 g of pale yellow 1-chloro-4-iodo-2-trifluoromethylbenzene as a solid powder, yield 69percent.
69% With trichlorophosphate In N,N-dimethyl-formamide at 130℃; for 1 h; Microwave irradiation The 4-iodo-2-trifluoromethylphenol (10 mmol) obtained in 1.1 was dissolved in 20 ml of DMF, then phosphorus oxychloride (10.5 mmol) was added, and the system was placed in a microwave environment and heated to 130 ° C. , the reaction was 1 hour.After the reaction was completed, the system was cooled to room temperature, 30 ml of water was added thereto, and the mixture was stirred for 10 minutes, and then extracted with 30 ml of dichloromethane, and the organic phase was dried over anhydrous sodium sulfate, filtered, and the filtrate was evaporated under reduced pressure. Petroleum ether as an eluent, fast column chromatography,A solid powder of 2.1 g of pale yellow 1-chloro-4-iodo-2-trifluoromethylbenzene was obtained in a yield of 69percent.
69% With trichlorophosphate In N,N-dimethyl-formamide at 130℃; for 1 h; Microwave irradiation The 4-iodo-2-trifluoromethylphenol (10 mmol) obtained in 1.1 was dissolved in 20 ml of DMF.Then add phosphorus oxychloride (10.5 mmol) and place the system in a microwave environment.Heat to 130 ° C and react for 1 hour. After the reaction is completed, the system is cooled to room temperature.30 ml of water was added thereto, stirred for 10 minutes, and then extracted with 30 ml of dichloromethane.The organic phase was dried over anhydrous sodium sulfate, filtered, and then evaporated and evaporated.The residue was separated by flash column chromatography using petroleum ether as eluent.A solid powder of 2.1 g of pale yellow 1-chloro-4-iodo-2-trifluoromethylbenzene was obtained in a yield of 69percent.
69% With trichlorophosphate In N,N-dimethyl-formamide at 130℃; for 1 h; Microwave irradiation The 4-iodo-2-trifluoromethylphenol (10 mmol) obtained in 1.1 was dissolved in 20 ml of DMF.Then add phosphorus oxychloride (10.5 mmol) and place the system in a microwave environment.Heat to 130 ° C and react for 1 hour.After the reaction was completed, the system was cooled to room temperature, 30 ml of water was added thereto, and the mixture was stirred for 10 minutes, and then extracted with 30 ml of dichloromethane, and the organic phase was dried over anhydrous sodium sulfate, filtered, and the filtrate was evaporated under reduced pressure. Petroleum ether as an eluent, fast column chromatography,Obtaining 2.1 g of a pale yellow 1-chloro-4-iodo-2-trifluoromethylbenzene solid powder,The yield was 69percent.
69% With trichlorophosphate In N,N-dimethyl-formamide at 130℃; for 1 h; Microwave irradiation The 4-iodo-2-trifluoromethylphenol (10 mmol) obtained in 1.1 was dissolved in 20 ml of DMF.Then add phosphorus oxychloride (10.5 mmol) and place the system in a microwave environment.Heat to 130 ° C and react for 1 hour. After the reaction is completed, the system is cooled to room temperature.Add 30 ml of water to it and stir for 10 minutes.It was extracted with 30 ml of dichloromethane and the organic phase was dried over anhydrous sodium sulfate.Filtration, evaporation of the solvent under reduced pressure, and the residue using petroleum ether as eluent.Flash column chromatography gave 2.1 g of pale yellow 1-chloro-4-iodo-2-trifluoromethylbenzene as a solid powder.The yield was 69percent.

Reference: [1] Patent: CN108184888, 2018, A, . Location in patent: Paragraph 0014
[2] Patent: CN108338175, 2018, A, . Location in patent: Paragraph 0019
[3] Patent: CN108353907, 2018, A, . Location in patent: Paragraph 0015-0016
[4] Patent: CN108353920, 2018, A, . Location in patent: Paragraph 0014
[5] Patent: CN108432777, 2018, A, . Location in patent: Paragraph 0016
[6] Patent: CN108432776, 2018, A, . Location in patent: Paragraph 0016
[7] Patent: CN108402064, 2018, A, . Location in patent: Paragraph 0013; 0014
[8] Patent: CN108503631, 2018, A, . Location in patent: Paragraph 0017; 0018
[9] Patent: CN108530342, 2018, A, . Location in patent: Paragraph 0018
[10] Patent: CN108440437, 2018, A, . Location in patent: Paragraph 0017
[11] Patent: CN108633898, 2018, A, . Location in patent: Paragraph 0019
  • 2
  • [ 444-30-4 ]
  • [ 260355-20-2 ]
Reference: [1] Patent: CN108184888, 2018, A,
[2] Patent: CN108338175, 2018, A,
[3] Patent: CN108432776, 2018, A,
[4] Patent: CN108530342, 2018, A,
[5] Patent: CN108633898, 2018, A,
[6] Patent: CN108353907, 2018, A,
[7] Patent: CN108402064, 2018, A,
[8] Patent: CN108353920, 2018, A,
[9] Patent: CN108432777, 2018, A,
[10] Patent: CN108503631, 2018, A,
[11] Patent: CN108440437, 2018, A,
  • 3
  • [ 320-51-4 ]
  • [ 260355-20-2 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 48, p. 17407 - 17415
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