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[ CAS No. 179087-93-5 ]

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2D
Chemical Structure| 179087-93-5
Chemical Structure| 179087-93-5
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Product Details of [ 179087-93-5 ]

CAS No. :179087-93-5MDL No. :MFCD11113230
Formula : C12H11NO5S Boiling Point : 540.7°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :281.28Pubchem ID :11323485
Synonyms :

Computed Properties of [ 179087-93-5 ]

TPSA : 118 H-Bond Acceptor Count : 6
XLogP3 : 1.6 H-Bond Donor Count : 2
SP3 : 0.25 Rotatable Bond Count : 5

Safety of [ 179087-93-5 ]

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

Application In Synthesis of [ 179087-93-5 ]

  • Upstream synthesis route of [ 179087-93-5 ]
  • Downstream synthetic route of [ 179087-93-5 ]

[ 179087-93-5 ] Synthesis Path-Upstream   1~5

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YieldReaction ConditionsOperation in experiment
80% With sodium carbonate In methanol; water Preparation 38
[4-[[2,4-Dioxo-1,3-thiazolidine-5-yl]methyl]phenoxy]acetic acid:
To a stirred solution of ethyl [4-[[2,4-dioxo-1,3-thiazolidine-5-yl]methyl]phenoxy]acetate (110 g, 0.36 mol) in methanol (0.65 L) was added as solutino of Na2CO3 (200 g, 1.88 mol) in water (0.65 L) and stirred for 5 h at 25 to 30° C.
After completion of the reaction, methanol was removed under reduced pressure; water was added to the residue and was acidified with hydrochlori acid.
The precipitated while solid was filtered and dired to yield the title compound (80 g, 80percent).
mp: 181-183° C.
1H NMR (DMSO-d6): δ 12.40 (bs, 1H, D2O exchangeable), 8.60 (bs, 1H, D2O exchangeable), 7.16 (d, J=8.40 Hz, 2H), 6.50 (d, J=8.40 Hz, 2H), 4.87 (dd, J=9.14, 4.20 Hz, 1H), 4.65 (s, 2H), 3.32 (dd, J=14.12, 4.20 Hz, 1H), 3.05 (dd, J=14.12, 9.14 Hz, 1H).
Reference: [1] Patent: US6310069, 2001, B1,
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Reference: [1] Archiv der Pharmazie, 2015, vol. 348, # 6, p. 421 - 432
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Reference: [1] Patent: US2003/8907, 2003, A1,
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Reference: [1] Archiv der Pharmazie, 2015, vol. 348, # 6, p. 421 - 432
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Reference: [1] Archiv der Pharmazie, 2015, vol. 348, # 6, p. 421 - 432
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