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[ CAS No. 89673-36-9 ]

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2D
Chemical Structure| 89673-36-9
Chemical Structure| 89673-36-9
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Product Details of [ 89673-36-9 ]

CAS No. :89673-36-9MDL No. :MFCD22056377
Formula : C13H15NO2S Boiling Point : 333.4±15.0°C at 760 mmHg
Linear Structure Formula :-InChI Key :N/A
M.W :249.33Pubchem ID :13182766
Synonyms :

Computed Properties of [ 89673-36-9 ]

TPSA : 66.6 H-Bond Acceptor Count : 3
XLogP3 : 3.8 H-Bond Donor Count : 1
SP3 : 0.31 Rotatable Bond Count : 3

Safety of [ 89673-36-9 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P280-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89673-36-9 ]

  • Upstream synthesis route of [ 89673-36-9 ]
  • Downstream synthetic route of [ 89673-36-9 ]

[ 89673-36-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 89673-36-9 ]
  • [ 4521-30-6 ]
YieldReaction ConditionsOperation in experiment
91%
Stage #1: With trifluoroacetic acid In dichloromethane for 12 h;
Stage #2: With sodium hydroxide In dichloromethane
b; 1-Benzothiophen-2-amine[00118] To a solution of 1 ,1-Dimethylethyl 1-benzothien-2-ylcarbamate (1.0 g, 4.01 mmoles) in DCM (10 ml_) was added TFA (2.0 mL) and stirred for 12 h. The reaction mixture was concentrated, and the resulted residue was redissolved in DCM and washed with 1 N NaOH (2x50 mL), brine and dried over Na2SO4. The mixture was filtered and concentrated to afford pure product (0.54 g) in 91 percent yield. LCMS (m/z): 150.0 (M+H).
91% With hydrogenchloride In 1,4-dioxane at 20℃; for 2 h; A solution of compound 235 (0.250 g, 1.00 mmol) was stirred in 4 M HCl solution in 1,4-dioxane (3 mL) at room temperature for 2 hrs at which time thin layer chromatography (DCM/Hexanes) indicated the reaction was complete. The reaction mixture was cooled to room temperature and concentrated under vacuum. The residue was diluted with acetonitrile, sonicated, and concentrated to afford compound 236 as a grey solid 0.24 g (91percent). HPLC-MS tR=1.5 Min(UV254 nm). Mass calculated for formula C8H7NS, M+149.21, observed LC/MS m/z 150.40 (M+H).
91% With hydrogenchloride In 1,4-dioxane at 20℃; for 2 h; Example 236; A solution of compound 235 (0.250 g, 1.00 mmol) was stirred in 4 M HCl solution in 1,4-dioxane (3 mL) at room temperature for 2 hrs at which time thin layer chromatography (DCM/Hexanes) indicated the reaction was complete. The reaction mixture was cooled to room temperature and concentrated under vacuum. The residue was diluted with acetonitrile, sonicated, and concentrated to afford compound 236 as a grey solid 0.24 g (91percent). HPLC-MS tR=1.5 Min (UV254nm). Mass calculated for formula C8H7NS, M+ 149.21, observed LC/MS m/z 150.40 (M+H).
Reference: [1] Patent: WO2006/41968, 2006, A1, . Location in patent: Page/Page column 38
[2] Patent: US2007/105864, 2007, A1, . Location in patent: Page/Page column 193
[3] Patent: US2007/117804, 2007, A1, . Location in patent: Page/Page column 125
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