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[ CAS No. 40800-65-5 ]

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2D
Chemical Structure| 40800-65-5
Chemical Structure| 40800-65-5
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Product Details of [ 40800-65-5 ]

CAS No. :40800-65-5MDL No. :MFCD03788450
Formula : C10H13NO2 Boiling Point : 327°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :179.22Pubchem ID :282796
Synonyms :

Computed Properties of [ 40800-65-5 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 40800-65-5 ]

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

Application In Synthesis of [ 40800-65-5 ]

  • Upstream synthesis route of [ 40800-65-5 ]
  • Downstream synthetic route of [ 40800-65-5 ]

[ 40800-65-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 40800-65-5 ]
  • [ 108-24-7 ]
  • [ 192944-51-7 ]
  • [ 192944-50-6 ]
YieldReaction ConditionsOperation in experiment
31%
Stage #1: With potassium acetate In chloroform for 1 h;
Stage #2: With 18-crown-6 ether; isopentyl nitrite In chloroform for 21 h; Reflux
Step 4-1-2
Ethyl 1H-indazole-5-carboxylate
Ethyl 4-amino-3-methylbenzoate (12.6 g, 70.0 mmol) prepared in the Step 4-1-1 and potassium acetate (7.20 g, 73.5 mmol) were suspended in chloroform (70 ml).
Acetic anhydride (14.3 g, 140 mmol) was added to the suspension, and the mixture was stirred for one hour.
To the mixture, 18-crown-6 (3.70 g, 14.0 mmol) and isoamyl nitrite (18.9 g, 161 mmol) were added, and the resulting mixture was heated under reflux for 21 hours.
After being allowed to cool, under an ice cooling the mixture was rendered faintly alkaline with a saturated sodium bicarbonate solution and a 25percent ammonia water.
The faintly alkalified mixture was subjected to extraction with chloroform, and the extract was dried over anhydrous magnesium sulfate and then concentrated.
The concentrate was purified by silica gel column chromatography (n-hexane:ethyl acetate=1:1) to give the title compound (4.06 g, 31percent) as a light-brown powder and ethyl 1-acetyl-1H-indazole-5-carboxylate.
The resulting ethyl 1-acetyl-1H-indazole-5-carboxylate was stirred in a mixture of concentrated hydrochloric acid (15 ml), water (15 ml) and ethanol (30 ml) for 15 hours at a room temperature.
Reference: [1] Patent: US2013/79306, 2013, A1, . Location in patent: Paragraph 0284; 0285;0286;0287; 0288
  • 2
  • [ 40800-65-5 ]
  • [ 192944-51-7 ]
Reference: [1] Patent: US2013/79306, 2013, A1,
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