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[ CAS No. 40566-85-6 ]

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2D
Chemical Structure| 40566-85-6
Chemical Structure| 40566-85-6
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Product Details of [ 40566-85-6 ]

CAS No. :40566-85-6MDL No. :MFCD03840413
Formula : C9H13ClN2O2 Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :216.67Pubchem ID :12414202
Synonyms :

Computed Properties of [ 40566-85-6 ]

TPSA : 64.4 H-Bond Acceptor Count : 4
XLogP3 : - H-Bond Donor Count : 3
SP3 : 0.22 Rotatable Bond Count : 4

Safety of [ 40566-85-6 ]

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 [ 40566-85-6 ]

  • Upstream synthesis route of [ 40566-85-6 ]
  • Downstream synthetic route of [ 40566-85-6 ]

[ 40566-85-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 40566-85-6 ]
  • [ 14685-90-6 ]
Reference: [1] Patent: WO2005/2574, 2005, A1, . Location in patent: Page 56
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  • [ 94-09-7 ]
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YieldReaction ConditionsOperation in experiment
2.2 g With hydrogenchloride; sodium nitrite In water at -20 - -10℃; for 0.5 h; Step 1 : Ethyl 4-hydrazinylbenzoate. hydrochloride: To a stirred and cooled (-20°C) solution of ethyl 4-aminobenzoate (2 g, 12.181 mmol) in cone. HC1 (22 mL) was added aqueous solution of sodium nitrite (925 mg, 13.40 mmol). This mixture was added very slowly to a precooled (-10 °C) mixture of tin chloride (13.8 g, 60.905 mmol) in cone. HC1 (15 mL) and stirred at the same temperature for 30 min. The precipitate obtained was filtered and washed with diethyl ether (2 x 20 mL) to yield 2.2 g of the title product as off white solid; 1H NMR (300 MHz, DMSO-i) δ 1.29 (t, J = 7.2 Hz, 3H), 4.26 (q, J = 7.5 Hz, 2H), 6.99 (d, = 7.8 Hz, 2H), 7.87 (d, = 8.4 Hz, 2H), 8.95 (br s, 1H), 10.48 (br s, 2H); APCI-MS (m/z) 181 (M+H)+.
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 11, p. 1529 - 1538
[2] Patent: WO2015/87234, 2015, A1, . Location in patent: Page/Page column 39
  • 3
  • [ 94-09-7 ]
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Reference: [1] Patent: US5317103, 1994, A,
[2] Patent: EP438230, 1991, A2,
  • 4
  • [ 89101-11-1 ]
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Reference: [1] Journal of the Chinese Chemical Society, 2000, vol. 47, # 1, p. 227 - 240
  • 5
  • [ 64-17-5 ]
  • [ 619-67-0 ]
  • [ 40566-85-6 ]
Reference: [1] Tetrahedron, 2000, vol. 56, # 19, p. 2975 - 2984
[2] Chemical Communications, 2016, vol. 52, # 69, p. 10570 - 10573
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