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[ CAS No. 204905-77-1 ] {[proInfo.proName]}

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Chemical Structure| 204905-77-1
Chemical Structure| 204905-77-1
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Quality Control of [ 204905-77-1 ]

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Product Details of [ 204905-77-1 ]

CAS No. :204905-77-1 MDL No. :MFCD01651766
Formula : C7H6O3S Boiling Point : -
Linear Structure Formula :- InChI Key :GNVXYRDVJKJZTO-UHFFFAOYSA-N
M.W : 170.18 Pubchem ID :3540090
Synonyms :

Calculated chemistry of [ 204905-77-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.58
TPSA : 63.77 ?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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : -0.17
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.32 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (Ali) : -2.04
Solubility : 1.54 mg/ml ; 0.00907 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.64
Solubility : 3.89 mg/ml ; 0.0229 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 204905-77-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 204905-77-1 ]

* 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 [ 204905-77-1 ]

[ 204905-77-1 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 68-12-2 ]
  • [ 126213-50-1 ]
  • [ 211235-87-9 ]
  • [ 204905-77-1 ]
  • 2
  • [ 4546-04-7 ]
  • [ 204905-77-1 ]
  • 2,2'-(3,4-ethylenedioxy)dithienyl-ω,ω'-1,4-divinyl benzene [ No CAS ]
  • 3
  • [ 71702-74-4 ]
  • [ 204905-77-1 ]
  • 2,2'-(3,4-ethylenedioxythienyl)-ω,ω'-2,5-divinylthiophene [ No CAS ]
  • 4
  • [ 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:
  • 5
  • [ 34904-03-5 ]
  • [ 204905-77-1 ]
  • 2-[(Z)-(4-N,N-dimethylaminobenzylidene)methyl]-3,4-ethylenedioxythiophene [ No CAS ]
  • 2-[(E)-(4-N,N-dimethylaminobenzylidene)methyl]-3,4-ethylenedioxythiophene [ No CAS ]
  • 6
  • [ 20893-30-5 ]
  • [ 204905-77-1 ]
  • 1-cyano-2-(2-(3,4-ethylenedioxythienyl))-1-(2-thienyl)vinylene [ No CAS ]
  • 7
  • [ 204905-77-1 ]
  • [ 204905-81-7 ]
  • 1-cyano-1,2-bis(2-(3,4-ethylenedioxythienyl))vinylene [ No CAS ]
  • 8
  • [ 101737-73-9 ]
  • [ 204905-77-1 ]
  • 1,4-bis[1-cyano-2-{3,4-(ethylenedioxy)thien-2-yl}vinyl]-2,5-dibutoxybenzene [ No CAS ]
  • 9
  • [ 204905-77-1 ]
  • [ 852054-42-3 ]
YieldReaction ConditionsOperation in experiment
91% With N-Bromosuccinimide; In acetonitrile; at 0 - 20℃; for 60h;Inert atmosphere; Compound 1 (4.04 g, 23.7 mmol) was suspended in dry acetonitrile (100 mL) and cooled to0 C. NBS (4.36 g, 26.0 mmol), 1.1 equiv, was added and the mixture was stirred for 60 h atroom temperature, shielded from light and under nitrogen. The color changed from yellow topurple. The mixture was transferred with 150 mL of ethyl acetate to a separation funnel,washed with 10% aqueous Na2CO3 (2×200 mL), saturated Na2S2O3 (2×200 mL) and water(2×200 mL), dried with MgSO4, and evaporated in vacuo. Recrystallization twice from ethanol (60 mL) yielded 5.35 g (91%) of the bromide as yellow needles. 1H NMR (300 MHz,CDCl3 delta ppm ): 9.83 (s, 1H), 4.36 (m, 4H); 13C NMR (75 MHz, CDCl3 delta ppm):179.0, 147.9,140.4, 118.8, 102.0, 65.5, 65.1.
  • 10
  • [ 75-75-2 ]
  • [ 204905-77-1 ]
  • polymer; monomer(s): 3,4-(ethylenedioxy)thiophene-2-carbaldehyde; methanesulfonic acid [ No CAS ]
  • 11
  • C6H5LiO2S [ No CAS ]
  • [ 93-61-8 ]
  • [ 204905-77-1 ]
  • 12
  • [ 204905-77-1 ]
  • [ 593231-56-2 ]
YieldReaction ConditionsOperation in experiment
98% With N-iodo-succinimide; toluene-4-sulfonic acid; In ethanol; at 25℃; for 0.166667h;Green chemistry; General procedure: The thiophene derivative (1 mmol, 1 equiv) was dissolved in EtOH (2mL) at the temperature indicated in Tables 1-5. Then, NIS (1 or 1.1 equiv, see Tables 1-5) was added followed by PTSA (10% mol). The mixture was stirred for 10 min, then sat. Na2S2O3 (2 mL) was added. The mixture was diluted with EtOAc (3 mL). After phase separation, the organic phase was washed with 1 M Na2CO3 solution, dried (MgSO4), filtered through cotton, and evaporated to give the iodinated thiophene derivative.
  • 13
  • [ 622-75-3 ]
  • [ 204905-77-1 ]
  • [ 368421-24-3 ]
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