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[ CAS No. 4993-96-8 ]

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2D
Chemical Structure| 4993-96-8
Chemical Structure| 4993-96-8
Structure of 4993-96-8 *Storage: {[proInfo.prStorage]}

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Product Details of [ 4993-96-8 ]

CAS No. :4993-96-8MDL No. :MFCD00087208
Formula : C10H12N2O Boiling Point : 469.7°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :176.22Pubchem ID :-
Synonyms :

Computed Properties of [ 4993-96-8 ]

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

Safety of [ 4993-96-8 ]

Signal Word:WarningClass:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501UN#:
Hazard Statements:H302-H315-H319-H335Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4993-96-8 ]

  • Upstream synthesis route of [ 4993-96-8 ]
  • Downstream synthetic route of [ 4993-96-8 ]

[ 4993-96-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4993-96-8 ]
  • [ 4770-32-5 ]
YieldReaction ConditionsOperation in experiment
3.00 g
Stage #1: With sulfuric acid; sodium nitrite In water at 5 - 10℃; for 1 h;
Stage #2: at 100℃; for 1 h;
To a solution of the title compound from step 2 (13.5 g, 76.70 mmol) in H2SO4 (100 mL) was added slowly a solution of NaN02 (6.35 g, 92.02 mmol) in water (30 mL) at 5-10°C. After the addition was completed, the reaction contents were stirred at the same temperature for 1 hr. Then the mixture was poured over a solution of Cu20 (38.39 g, 268.46 mmol) in 30percent H2S04 (100 mL) warmed up to 100°C. It was stirred for 1 hr at that temperature. The mixture was cooled to 25 °C and extracted with EtOAc (200 mL x 3). The combined organic layers were washed with brine, filtered, dried over Na2S04, and concentrated under reduced pressure. The crude product was purified by silica gel column chromatography to provide 5.3 g of crude product as a brown solid. Trituration with acetone (100 mL) afforded pure title compound (3.00 g, 22percent yield). FontWeight="Bold" FontSize="10" H NMR (DMSO-d6, 400 MHz) δ 9.11 (s, 1 H), 7.83 (d, J=8.4 Hz, 1 H), 6.63 (s, 1 H), 6.50-6.52 (m, 1 H), 4.02 (t, J = 8.8 Hz, 2 H), 3.05 (t, J=8.8 Hz, 2 H), 2.09 (s, 3 H). LCMS: 178.0 [M+H]+.
Reference: [1] Patent: WO2016/168682, 2016, A2, . Location in patent: Paragraph 0246
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