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[ CAS No. 126213-50-1 ] {[proInfo.proName]}

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Chemical Structure| 126213-50-1
Chemical Structure| 126213-50-1
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Quality Control of [ 126213-50-1 ]

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Product Details of [ 126213-50-1 ]

CAS No. :126213-50-1 MDL No. :MFCD02093622
Formula : C6H6O2S Boiling Point : No data available
Linear Structure Formula :C4H2S(O2C2H4) InChI Key :GKWLILHTTGWKLQ-UHFFFAOYSA-N
M.W : 142.18 Pubchem ID :4421864
Synonyms :

Calculated chemistry of [ 126213-50-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.19
TPSA : 46.7 ?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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 0.45
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 1.54 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 1.78 mg/ml ; 0.0125 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.67
Solubility : 3.02 mg/ml ; 0.0212 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.82

Safety of [ 126213-50-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P273-P264-P280-P302+P352+P312-P403+P233 UN#:2810
Hazard Statements:H311+H331-H302-H319-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 126213-50-1 ]

* 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 [ 126213-50-1 ]

[ 126213-50-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 68-12-2 ]
  • [ 126213-50-1 ]
  • [ 211235-87-9 ]
  • [ 204905-77-1 ]
  • 2
  • [ 68-12-2 ]
  • [ 126213-50-1 ]
  • [ 204905-77-1 ]
YieldReaction ConditionsOperation in experiment
86.3% With bis(trichloromethyl) carbonate; In dichloromethane; at 0 - 35℃; for 1h; To a mixture of EDOT (15.0 g, 0.1 mol) and DMF (11.0 g, 0.15 mol), BTC (11.9 g, 0.04 mol) dissolved in dry CH2Cl2 (80 mL) was added dropwise at 0C. The mixture was heated to 35C and stirred for 1 h, then cooled and poured into ice water (250 mL). The pH of the aqueous phase was adjusted to 7-8 with 10% sodium hydroxide and the organic phase was separated. The aqueous phase was extracted with CH2Cl2 for three times. The organic phase was combined and dried with anhydrous magnesium sulfate. After removing the solvent under reduced pressure, the crude product was recrystallized in 95% ethanol to yield white needle crystals 1 (15.5 g, 86.3% yield). 1H NMR (400 MHz) delta/ppm: 9.90 (s, 1H), 6.79 (s, 1H), 4.38-4.25 (m, 4H).
83% With trichlorophosphate; at -10 - 20℃; for 4h;Cooling with ice; 3,4-Ethylenedioxythiophene (2 mL, 18 mmol) was dissolved in dry N N-Dimethylformamide(DMF) (10 mL, 126 mmol), the mixture was cooled to -10 C and POCl3 (1.76 mL, 18 mmol)was added slowly dropwise over min. The reaction mixture was then allowed to reach roomtemperature then stirred for an additional hour. The reaction was poured into an ice bath andneutralized using a basic aqueous solution. The product, in the form of white needles, wasfiltered and dried, yielding a quantitative yield (3.06 g). 1H NMR (300 MHz, CDCl3 , deltappm ):9.83 (s, 1H), 6.74 (s, 1H), 4.31 (d, 2H), 4.21 (d, 2H). 13C NMR (75 MHz, CDCl3 , deltappm ):180.0, 141.7, 110.8, 110.7, 65.2, 64.3.
67% With trichlorophosphate; at 0 - 20℃; for 8h;Inert atmosphere; 5g (35.21 mmol) of 3,4-ethylenedioxythiophene was dissolved in 70 mL of N,N-dimethylformamide (DMF) in a two-necked flask, magnetically stirred and argon gas was introduced, the reaction system was lowered to 0 C, and 10.8 g (70.42 mmol) of phosphorus oxychloride was added dropwise to the system, and the reaction system was slowly returned to room temperature for 8 h overnight. After the reaction is completed, a rotary evaporator was used to spin dried DMF, the system was reduced to 0 C, 50 mL of saturated sodium bicarbonate solution was added to quench the excess phosphorus oxychloride, extracted and separated with 3*50 mL of dichloromethane and organic phase was spin dried, the sample was mixed with silica gel, and 4g of product was obtained by column chromatography, yield was 67%. The structure of the intermediate is resolved as follows:
  • 3
  • [ 126213-50-1 ]
  • [ 174508-31-7 ]
YieldReaction ConditionsOperation in experiment
95% With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 0 - 20℃; for 2h; step 1),3,4-ethylenedioxythiophene (1.42 g, 10 mmol) was dissolved in 30 mL of DMF.And use an ice bath to drop to 0 C,N-bromosuccinimide (3.78 g, 21 mmol) was dissolved in 30 mL DMF.Slowly drip into the above solution with a constant pressure dropping funnel.After the addition is completed,The reaction was stirred at room temperature for 2 h.After the reaction is over,100 mL of ice water was slowly added to the reaction solution.Produces a large amount of light yellow solids,The product is filtered under reduced pressure,The filter residue was washed three times with 15 mL of deionized water.2.85 g of product, Compound 4, was obtained.Yield 95%;
83% With N-Bromosuccinimide; acetic acid; In tetrahydrofuran; at 20℃; for 2h; A THF (20 mL) solution of 3,4-ethoxylene dioxy thiophene(1.42 g,10.60 mmol), N-bromosuccinimide (3.74 g,12.80 mmol) andacetic acid (20 mL) were charged sequentially into a round-bottomflask. The mixturewas stirred for 2 h at room temperature. After thereaction, pouring the reaction mixture into distilled water andstirring with a glass rod, precipitate was filtered to afford A4 as awhite solid (2.50 g, 8.30 mmol, yield 83%). 1H NMR (400 MHz,CDCl3,ppm): delta = 4.27 (s, 4H).
74% With N-Bromosuccinimide; In tetrahydrofuran; at 10℃; for 80h;Inert atmosphere; General procedure: In a 150 mL 3-neckedflask, a solution of thienothiophene(TT) (11.2 g, 80 mmol) in dry THF (100 mL) was cooled to 10 C under a nitrogenatmosphere. NBS (35.6 g, 200 mmol) was addedslowly in portions and allowed to stir for 8 h at approximately 10 C. Thereaction mixture was then poured into dichloromethane (DCM).The organic layer was washed with water and dried over anhydrous MgSO4. After removing thesolvent, the crude product was recrystallized from petroleum ether (PE, boiling range: 60-90 C) to give a colorless solid(16.2 g, 68% yield).
72% With N-Bromosuccinimide; for 1h; A mixture of bromosuccinimide (NBS) (2.75 g, 15.45 mmol) and N,N-dimethylformamide (DMF) (15 ml) was added dropwise to the mixture of EDOT (1.0 g, 7.03 mmol) and DMF (15 ml) and the reaction temperature was kept between 18-23 C. After completion of the addition, the mixture was stirred for 1 h, and then poured into an equal of ice water. After vigorous shaking for 5 min, the mixture was extracted with CH2Cl2, and washed with saturated NaHCO3 solution once and with water for three times. The combined organic layer was dried over anhydrous MgSO4 and concentrated under reduced pressure to leave a crude residue. Purification by recrystallization with n-hexane afforded 1.5 g 2,5-dibromo-3,4-ethylenedioxythiophene as a white solid in 72% yield. 1H NMR (400 MHz, CDCl3): delta 4.27 (s, 4H); 13C NMR: delta 139.7, 85.5, 64.9.
33% With N-Bromosuccinimide; acetic acid; In tetrahydrofuran; at 20℃; for 3h; 5-Br was synthesized based onliterature.5 3,4-Ethylenedioxythiophene (1.0 g, 7.04 mmol) and a mixture of THF/CH3COOH(24 mL, 1:1 v/v) were added to a dry 100 mL 2-neck round-bottom flask. NBS (3.13 g, 17.6 mmol)was added and the solution was stirred at room temperature for 3 h. Then, distilled water (50 mL)was poured to the reaction mixture. A silver crystalline solid was precipitated, filtered, dried andused without further purification (0.7 g, 33%). 1H NMR (300 MHz, DMSO-d6), delta: 4.30 (s, 4H).13C NMR (75 MHz, DMSO-d6), delta: 140.1, 84.2, 64.7.
With N-Bromosuccinimide; In tetrahydrofuran; at 20℃; for 2h;Inert atmosphere; Compound 1 (0.3 g, 2.11 mmol) and N-bromosuccinimide (NBS)?(0.75 g, 4.22 mmol) were dissolved in 20 mL fleshly distilled THE and stirred at r.t. for 2 hr under N2. The reaction solution was transferred by syringe to a N2 protected 50 mL flask containing K2C03 (2 M, 5 ml), Pd(0)(PPh3)4 (0.129,0.1 mmol) and compound 4(1.47 g, 4.22 mmol). The reaction mixture was then stirred at reflux in the dark for 6 hr. The reaction mixture was cooled down to r.t. and poured into water, extracted with dichioromethane (DCM) and washed with water. The DCM layer was dried over MgSO4, concentrated and the residue mixture was purified by column chromatography on silica gel elutirig with DCM to obtain the product as a yellow solid (1.3 g, 82%). 1H NMR (CD2CI2) 6: 7.55 (br, 4H), 7.07 (d, J = 8.4 Hz, 8H), 6.90 (d, J = 7.6 Hz, 4H), 6.86 (d, J = 8.8 Hz, 12H), 4.34 (s, 4H), 3.81 (s, 12H). 13C NMR (CD2CI2) 6: 156.5, 147.7, 141.1, 138.3, 127.0, 125.8, 120.9, 115.1, 65.1, 55.9. HRMS (MALDI-TOF): calcd for C46H40N206S, 748.2607; found, 748.2656. Anal. calcd. for C46H40N206S: C, 73.78; H, 5.38; N, 3.74; S, 4.28 %. Found: C, 74.01; H, 5.29; N, 3.70; S, 4.21 %.

  • 4
  • [ 51792-34-8 ]
  • [ 107-21-1 ]
  • [ 126213-50-1 ]
YieldReaction ConditionsOperation in experiment
46.7% With toluene-4-sulfonic acid; In methanol; toluene; at 100℃; for 3h;Inert atmosphere; The following production was carried out using <strong>[51792-34-8]3,4-dimethoxythiophene</strong> prepared by the same production method as in Example 2 described above. This also applies to Examples 5 to 9 and Comparative Examples 3 to 9 described below.First, 10.1 g of <strong>[51792-34-8]3,4-dimethoxythiophene</strong>, 6.74 g of ethylene glycol, 1.1 g of p-toluenesulfonic acid monohydrate and 76.6 g of toluene were placed in a 100 ml four-necked flask, and the mixture was heated and stirred in an argon atmosphere.And heated to 100 DEG C while distilling methanol at 95 deg. At 100 , the methanol flow terminated and toluene reflux started.The compositional change in the reaction solution was followed by gas chromatography using N, N-dimethylformamide as an internal standard. As a result, <strong>[51792-34-8]3,4-dimethoxythiophene</strong> was found to be below the detection limit at the reflux time of 3 hours. Table 1 summarizes the relationship between the time from the start of reflux of toluene and the concentration of each component.The EDOT, DMEOT, mono- and di-substituents in Table 1 are3,4-ethylenedioxythiophene,<strong>[51792-34-8]3,4-dimethoxythiophene</strong>,One in which one methoxy group of <strong>[51792-34-8]3,4-dimethoxythiophene</strong> is substituted with ethylene glycol,And methoxy groups of <strong>[51792-34-8]3,4-dimethoxythiophene</strong> were replaced with ethylene glycol The conversion (percent) in the table is theoretically 3, 4-ethylenedioxythiophene when N, N-dimethoxyformamide is measured by gas chromatography as an internal standard, Represents the ratio of the amount of 4-ethylenedioxythiophene.The residual ratio (percent) likewise represents the ratio of the actual amount of <strong>[51792-34-8]3,4-dimethoxythiophene</strong> in the reaction solution to the amount of <strong>[51792-34-8]3,4-dimethoxythiophene</strong> in theory.The reaction mixture was diluted with water, the insoluble material was removed by filtration, the crude product was extracted from toluene, the toluene layer was washed with water, washed with aqueous sodium hydrogencarbonate solution, and then dried with magnesium sulfate.After the magnesium sulfate was removed by filtration, the toluene layer was concentrated on a rotary evaporator to obtain a crude product.The yield of the crude product was 6.78 g (68.1percent) and the purity was 98.69percent by gas chromatography.The crude product was subjected to vacuum distillation to obtain 4.65 g (yield: 46.7percent) of 3,4-ethylenedioxythiophene. The purity of its 3,4-ethylenedioxythiophene was 99.64percent by gas chromatography.
  • 5
  • [ 57381-43-8 ]
  • [ 126213-50-1 ]
  • 2,5-bis[(3,4-etylenedioxy)thien-2-yl]benzoic acid methyl ester [ No CAS ]
  • 6
  • [ 4805-22-5 ]
  • [ 126213-50-1 ]
  • 2,3-dihydro-5-(5-(5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)thiophen-2-yl)thiophen-2-yl)thieno[3,4-b][1,4]dioxine [ No CAS ]
  • 7
  • [ 126213-50-1 ]
  • [ 174508-31-7 ]
  • poly(3,4-ethylenedioxythiophene); monomer(s): 3,4-ethylenedioxythiophene; 2,5-dibromo-3,4-ethylenedioxythiophene [ No CAS ]
  • 8
  • [ 126213-50-1 ]
  • [ 174508-31-7 ]
  • 2,3,2',3',2'',3''-hexahydro-[5,5':7',5'']ter(thieno[3,4-b]-[1,4]dioxine) [ No CAS ]
  • 9
  • [ 126213-50-1 ]
  • [ 204905-77-1 ]
  • 10
  • [ 126213-50-1 ]
  • [ 802919-90-0 ]
  • [ 1609470-37-2 ]
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