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[ CAS No. 32281-36-0 ] {[proInfo.proName]}

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Chemical Structure| 32281-36-0
Chemical Structure| 32281-36-0
Structure of 32281-36-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 32281-36-0 ]

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Product Details of [ 32281-36-0 ]

CAS No. :32281-36-0 MDL No. :MFCD01927240
Formula : C10H4O2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :SIUXRPJYVQQBAF-UHFFFAOYSA-N
M.W : 220.27 Pubchem ID :288478
Synonyms :

Calculated chemistry of [ 32281-36-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.5
TPSA : 90.62 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 4.87
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0605 mg/ml ; 0.000275 mol/l
Class : Soluble
Log S (Ali) : -4.46
Solubility : 0.00758 mg/ml ; 0.0000344 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0358 mg/ml ; 0.000163 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 32281-36-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 32281-36-0 ]

* 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 [ 32281-36-0 ]

[ 32281-36-0 ] Synthesis Path-Downstream   1~3

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  • [ 6007-83-6 ]
  • [ 25796-77-4 ]
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  • 2
  • [ 32281-36-0 ]
  • [ 3386-35-4 ]
  • [ 1098102-94-3 ]
YieldReaction ConditionsOperation in experiment
In ethanol; dichloromethane; 4,8-Dioctoxybenzo[1,2-b:4,5-b']dithiophene (9): 1.0 g (4.5 mmol) of benzo[1,2-b:4,5-b']dithiophene-4,8-dione was mixed with 0.65 g (10 mmol) of zinc dust in a flask. Then, 4 ml of ethanol and 15 ml of 20% NaOH was added and the mixture was refluxed for 1 h. 4.3 mL octyl p-toluenesulfonate was added in portions with stirring until the color changed to red. The resulting precipitate was filtered, the filtrate was diluted with 100 mL water and extracted with 100 mL chloroform. The organic extraction was dried with anhydrous sodium sulfate and evaporated in vacuo. Column chromatography on silica gel using dichloromethane and hexanes mixed solvents yielded the pure title compound as a white solid (1.24 g, 62%). 1HNMR (CDCl3): δ0.88-0.91 (6H, t, J=7 Hz), 1.31-1.38 (16H, m), 1.54-1.58 (4H, m), 1.84-1.89 (4H, m), 4.26-4.29 (4H, J=7 Hz), 7.36-7.37 (2H, d, J=6 Hz), 7.47-7.48 (2H, d, J=6 Hz).
  • 3
  • [ 32281-36-0 ]
  • [ 599-91-7 ]
  • [ 1338083-00-3 ]
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