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[ CAS No. 19983-44-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 19983-44-9
Chemical Structure| 19983-44-9
Structure of 19983-44-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19983-44-9 ]

CAS No. :19983-44-9 MDL No. :
Formula : C8H5NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :ZRRGOUHITGRLBA-UHFFFAOYSA-N
M.W : 211.19 Pubchem ID :2779853
Synonyms :
STAT3 Inhibitor V
Chemical Name :6-Nitrobenzo[b]thiophene 1,1-dioxide

Calculated chemistry of [ 19983-44-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.53
TPSA : 88.34 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.96
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : -0.84
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 3.0 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (Ali) : -2.14
Solubility : 1.52 mg/ml ; 0.00719 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.79
Solubility : 3.4 mg/ml ; 0.0161 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 19983-44-9 ]

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

Application In Synthesis of [ 19983-44-9 ]

* 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 [ 19983-44-9 ]

[ 19983-44-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 19983-44-9 ]
  • [ 22952-26-7 ]
  • 2
  • [ 19983-44-9 ]
  • (+/-)-<i>trans</i>-2,3-dibromo-6-nitro-2,3-dihydro-benzo[<i>b</i>]thiophene-1,1-dioxide [ No CAS ]
  • 3
  • [ 19983-44-9 ]
  • [ 20503-40-6 ]
  • 4
  • [ 19983-44-9 ]
  • [ 20503-39-3 ]
YieldReaction ConditionsOperation in experiment
75% With palladium 10% on activated carbon; hydrogen; In methanol; ethanol; for 12.0h; Reference Example 119 2,3-Dihydro-1-benzothiophene-6-amine 1,1-dioxide To a suspension of <strong>[19983-44-9]6-nitro-1-benzothiophene 1,1-dioxide</strong> (2.02 g) in ethanol (200 mL) and methanol (60 mL) was added 10% palladium carbon (50% containing water, 265 mg), and the mixture was stirred under a hydrogen atmosphere for 12 hr. The reaction mixture was filtrated, and the filtrate was concentrated under reduced pressure. The residue was recrystallized from ethyl acetate to give the title compound as a white solid (yield 1.31 g, 75%). 1H-NMR (CDCl3)delta: 3.25 (2H, t, J=6.9 Hz), 3.44-3.49 (2H, m), 3.93 (2H, brs), 6.84-6.87 (1H, m), 6.94-6.95 (1H, m), 7.12 (1H, d, J=8.1 Hz).
palladium-carbon; In methanol; ethanol; Reference Example 119 2,3-Dihydro-1-benzothiophene-6-amine 1,1-dioxide To a suspension of <strong>[19983-44-9]6-nitro-1-benzothiophene 1,1-dioxide</strong> (2.02 g) in ethanol (200 mL) and methanol (60 mL) was added 10% palladium carbon (50% containing water, 265 mg), and the mixture was stirred under a hydrogen atmosphere for 12 hr. The reaction mixture was filtrated, and the filtrate was concentrated under reduced pressure. The residue was recrystallized from ethyl acetate to give the title compound as a white solid (yield 1.31 g, 75%). 1H-NMR (CDCl3)delta: 3.25 (2H, t, J=6.9 Hz), 3.44-3.49 (2H, m), 3.93 (2H, brs), 6.84-6.87 (1H, m), 6.94-6.95 (1H, m), 7.12 (1H, d, J=8.1 Hz).
With hydrogen; acetic acid;palladium 10% on activated carbon; In ethyl acetate; A solution of <strong>[19983-44-9]6-nitro-1-benzothiophene 1,1-dioxide</strong> (1.04 g) in acetic acid (50 ml) and ethyl acetate (50 ml) was hydrogenated(10% palladium on carbon (130 mg, 50% wet). The catalyst was removed by filtration and washed with ethyl acetate. The filtrate and washings were evaporated under reduced pressure to give the title compound (1.1g). LCMS RT=1. 50 min
  • 5
  • [ 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).
  • 6
  • [ 858819-40-6 ]
  • [ 19983-44-9 ]
  • 7
  • [ 19983-44-9 ]
  • [ 15424-14-3 ]
  • [ 54249-04-6 ]
  • 8
  • [ 19983-44-9 ]
  • [ 135122-98-4 ]
  • [ 135122-99-5 ]
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