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[ CAS No. 25796-77-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 25796-77-4
Chemical Structure| 25796-77-4
Structure of 25796-77-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 25796-77-4 ]

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Product Details of [ 25796-77-4 ]

CAS No. :25796-77-4 MDL No. :MFCD16619150
Formula : C9H4OS2 Boiling Point : -
Linear Structure Formula :- InChI Key :HFIUHKXJUKKOIZ-UHFFFAOYSA-N
M.W : 192.26 Pubchem ID :10976338
Synonyms :

Calculated chemistry of [ 25796-77-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.06
TPSA : 73.55 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 5.0
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.117 mg/ml ; 0.000606 mol/l
Class : Soluble
Log S (Ali) : -3.68
Solubility : 0.0402 mg/ml ; 0.000209 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0465 mg/ml ; 0.000242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 25796-77-4 ]

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 [ 25796-77-4 ]

* 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 [ 25796-77-4 ]

[ 25796-77-4 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 25796-77-4 ]
  • [ 3406-02-8 ]
  • 4-(Bis-benzenesulfonyl-methylene)-4H-cyclopenta[2,1-b;3,4-b']dithiophene [ No CAS ]
  • 2
  • [ 25796-77-4 ]
  • [ 69212-98-2 ]
  • [ 143736-78-1 ]
  • 3
  • [ 25796-77-4 ]
  • [ 133113-76-5 ]
  • [ 143693-14-5 ]
  • 4
  • [ 25796-77-4 ]
  • [ 75988-02-2 ]
  • Cyclopenta[2,1-b;3,4-b']dithiophen-4-ylidene-(nonafluorobutane-1-sulfonyl)-acetonitrile [ No CAS ]
  • 5
  • [ 25796-77-4 ]
  • [ 68629-95-8 ]
  • [ 143736-80-5 ]
  • 7
  • [ 25796-77-4 ]
  • dimethyl [4,5-bis(butylthio)-1,3-dithiol-2-yl]phosphonate [ No CAS ]
  • [ 143736-82-7 ]
  • 8
  • [ 25796-77-4 ]
  • S,S'-(2-(dimethoxyphosphoryl)-1,3-dithiole-4,5-diyl)dihexanethiol [ No CAS ]
  • [ 143736-84-9 ]
  • 10
  • [ 25796-77-4 ]
  • [ 148192-05-6 ]
  • [ 143736-80-5 ]
  • 11
  • [ 25796-77-4 ]
  • heptadecafluorooctanesulfonyl acetonitrile [ No CAS ]
  • Cyclopenta[2,1-b;3,4-b']dithiophen-4-ylidene-(heptadecafluorooctane-1-sulfonyl)-acetonitrile [ No CAS ]
  • 12
  • [ 6007-83-6 ]
  • [ 25796-77-4 ]
  • [ 32281-36-0 ]
  • 14
  • [ 25796-77-4 ]
  • [ 109-77-3 ]
  • [ 138050-21-2 ]
  • 15
  • [ 156547-71-6 ]
  • [ 25796-77-4 ]
  • 16
  • [ 25796-77-4 ]
  • [ 2052-07-5 ]
  • [ 350031-83-3 ]
  • 17
  • [ 474416-61-0 ]
  • [ 25796-77-4 ]
YieldReaction ConditionsOperation in experiment
3.26 g With copper; In N,N-dimethyl-formamide; at 120℃; for 4h;Inert atmosphere; The gas in the flask was purged with argon 300mL flask was added 10.0g (22.4mmol) compound 2,6.0g (94.5mmol) of copper powder, dehydrated 120mL N, N- dimethylformamide (hereinafter sometimes referred to as DMF), stirred at 120 4 hours. After the reaction, the flask was cooled to room temperature (25 deg.] C), and the reaction solution was passed through a silica gel column to remove insoluble components. Then, the reaction mixture was added water in a 500 mL, and then chloroform was added, the oil layer containing the reaction product was extracted. The chloroform solution was dried over magnesium sulfate, and concentrated to give the crude product. The use of chloroform eluent crude product was purified by silica gel column to afford Compound 3 3.26g.Multiple foregoing operation.
3.26 g With copper; In N,N-dimethyl-formamide; at 120℃; for 4h;Inert atmosphere; The gas in the flask was replaced with argon after 300mL flask, and placed 10.0g of compound 2 (22.4mmol), copper powder 6.0g (94.5mmol), dehydrated N, N- dimethylformamide (hereinafter, also referred to of DMF) 120mL, stirred at 120 4 hours. After the reaction, the flask was cooled to room temperature (25 deg.] C), and the reaction solution was passed through a silica gel column, to remove insoluble components. Then, a 500 mL water was added, with the reaction product was extracted with chloroform. The organic layer was dried over magnesium sulfate as the chloroform solution, the organic layer was filtered, the filtrate was concentrated to give a crude material. The composition was purified by silica gel column chromatography (eluent: chloroform) to give 3.26g of Compound 3. Repeated operations up to this point.
  • 18
  • [ 25796-77-4 ]
  • [ 389-58-2 ]
YieldReaction ConditionsOperation in experiment
66% With potassium hydroxide; hydrazine; In ethylene glycol; at 190℃; for 13h; <Synthesis of compound K> After placing compound (77) (96 mg, 0.499 mmol), hydrazine monohydrate (268 mg, 5.35 mmol), potassium hydroxide (294 mg, 5.249 mmol) and ethylene glycol (5 mL) in a heat-dried stoppered test tube, the mixture was slowly heated from room temperature to 190°C and then refluxed at 190°C for 13 hours. After then cooling the mixture to room temperature, water was added and the organic phase was extracted with ether. The organic phase was washed with water and brine and dried over magnesium sulfate, and concentrated under reduced pressure. It was then purified by silica gel column chromatography (hexane:ethyl acetate = 10:1) to obtain the target compound K (59 mg, 66percent yield) as a white solid. The analysis results and chemical formula for the obtained compound K are shown below. Upon measuring the obtained compound K by CV, the oxidation potential was 0.68 V and the reduction potential was -2.88 V. The peak wavelength in the absorption spectrum of compound K was 310 nm. TLC Rf = 0.7 (hexane: CH2Cl2 = 2 :1): 1H NMR (270 MHz, CDCl3): delta 7.17 (d, 2H, J = 4.8 Hz), 7.09 (d, 2H, J = 4.8 Hz), 3.54 (s, 2H): GC-MS (EI): m/z = 178 (M+).
  • 19
  • [ 25796-77-4 ]
  • [ 54208-04-7 ]
  • [ 636588-77-7 ]
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