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[ CAS No. 111042-91-2 ]

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2D
Chemical Structure| 111042-91-2
Chemical Structure| 111042-91-2
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Product Details of [ 111042-91-2 ]

CAS No. :111042-91-2MDL No. :MFCD04124001
Formula : C9H8N2O2S Boiling Point : 393.8±37.0°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :208.24Pubchem ID :2764765
Synonyms :

Computed Properties of [ 111042-91-2 ]

TPSA : 93.4 H-Bond Acceptor Count : 5
XLogP3 : 1.9 H-Bond Donor Count : 1
SP3 : 0.11 Rotatable Bond Count : 2

Safety of [ 111042-91-2 ]

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 [ 111042-91-2 ]

  • Upstream synthesis route of [ 111042-91-2 ]
  • Downstream synthetic route of [ 111042-91-2 ]

[ 111042-91-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 68325-15-5 ]
  • [ 2365-48-2 ]
  • [ 111042-91-2 ]
YieldReaction ConditionsOperation in experiment
80% With potassium carbonate In acetonitrile at 25℃; for 3 h; Reflux To a stirred solution of 3-chloropyridine-4-carbonitrile (6.2 g, 44.92 mmol) in MeCN (60 mL) was added mercapto-acetic acid methyl ester (4.26 mL, 47.173 mmol) and K2C03 (12.4 g, 89.855 mmol) at 25°C. The reaction mixture was refluxed for 3 hr and was concentrated under reduced pressure. The resulting residue was diluted with water (100 mL) and extracted with EtOAc (4 x 200 mL). The combined organic layer was dried over sodium sulfate and was concentrated under reduced pressure to afford the crude material which was purified by trituration with n-pentane to afford methyl 3-aminothieno[2,3-c]pyridine-2-carboxylate (7.5 g, 36.0 16 mmol, 80percent) as pale yellow solid. LCMS: 209 (M+H).
Reference: [1] Patent: WO2014/186035, 2014, A1, . Location in patent: Page/Page column 183
[2] Journal of Heterocyclic Chemistry, 1987, vol. 24, p. 85 - 89
  • 2
  • [ 100-48-1 ]
  • [ 111042-91-2 ]
Reference: [1] Patent: WO2014/186035, 2014, A1,
Historical Records

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[ 111042-91-2 ]

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Related Parent Nucleus of
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