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[ CAS No. 825-44-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 825-44-5
Chemical Structure| 825-44-5
Structure of 825-44-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 825-44-5 ]

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Product Details of [ 825-44-5 ]

CAS No. :825-44-5 MDL No. :MFCD00052178
Formula : C8H6O2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :FRJNKYGTHPUSJR-UHFFFAOYSA-N
M.W : 166.20 Pubchem ID :69997
Synonyms :

Calculated chemistry of [ 825-44-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.71
TPSA : 42.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.47 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 7.3 mg/ml ; 0.0439 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.666 mg/ml ; 0.00401 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.97

Safety of [ 825-44-5 ]

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

Application In Synthesis of [ 825-44-5 ]

* 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 [ 825-44-5 ]

[ 825-44-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 825-44-5 ]
  • [ 19983-44-9 ]
YieldReaction ConditionsOperation in experiment
84% With sulfuric acid; nitric acid; for 0.5h; Reference Example 118 6-Nitro-1-benzothiophene 1,1-dioxide Nitric acid (10 mL) was slowly added to sulfuric acid (10 mL) at 0C, and the mixture was stirred at the same temperature for 10 min. To this solution was slowly added 1-benzothiophene 1,1-dioxide (3.99 g) at 0C, and the mixture was further stirred at the same temperature for 30 min. The reaction mixture was poured into ice water, and the mixture was extracted with ethyl acetate. The extract was washed twice with water, saturated aqueous sodium hydrogencarbonate solution and saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was recrystallized from ethyl acetate-hexane to give the title compound as a pale-yellow solid (yield 4.26 g, 84%). 1H-NMR (CDCl3)delta: 7.00 (1H, d, J=6.9 Hz), 7.33 (1H, dd, J=1.2, 6.9 Hz), 7.58 (1H, d, J=8.4 Hz), 8.47 (1H, dd, J=1.8, 8.4 Hz), 8.55-8.57 (1H, m).
With sulfuric acid; nitric acid; Reference Example 118 6-Nitro-1-benzothiophene 1,1-dioxide Nitric acid (10 mL) was slowly added to sulfuric acid (10 mL) at 0C, and the mixture was stirred at the same temperature for 10 min. To this solution was slowly added 1-benzothiophene 1,1-dioxide (3.99 g) at 0C, and the mixture was further stirred at the same temperature for 30 min. The reaction mixture was poured into ice water, and the mixture was extracted with ethyl acetate. The extract was washed twice with water, saturated aqueous sodium hydrogencarbonate solution and saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was recrystallized from ethyl acetate-hexane to give the title compound as a pale-yellow solid (yield 4.26 g, 84%). 1H-NMR (CDCl3)delta: 7.00 (1H, d, J=6.9 Hz), 7.33 (1H, dd, J=1.2, 6.9 Hz), 7.58 (1H, d, J=8.4 Hz), 8.47 (1H, dd, J=1.8, 8.4 Hz), 8.55-8.57 (1H, m).
  • 2
  • [ 825-44-5 ]
  • [ 7697-37-2 ]
  • [ 19983-44-9 ]
  • [ 22952-26-7 ]
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