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[ CAS No. 1014631-89-0 ]

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2D
Chemical Structure| 1014631-89-0
Chemical Structure| 1014631-89-0
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Product Details of [ 1014631-89-0 ]

CAS No. :1014631-89-0MDL No. :MFCD18260889
Formula : C9H7N3O2 Boiling Point : 417.7±25.0°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :189.17Pubchem ID :54593071
Synonyms :

Computed Properties of [ 1014631-89-0 ]

TPSA : 68 H-Bond Acceptor Count : 4
XLogP3 : 0.3 H-Bond Donor Count : 1
SP3 : 0.00 Rotatable Bond Count : 2

Safety of [ 1014631-89-0 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P280-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1014631-89-0 ]

  • Upstream synthesis route of [ 1014631-89-0 ]
  • Downstream synthetic route of [ 1014631-89-0 ]

[ 1014631-89-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 77556-48-0 ]
  • [ 1014631-89-0 ]
YieldReaction ConditionsOperation in experiment
72%
Stage #1: With water; sodium hydroxide In 1,4-dioxane for 24 h; Reflux
Stage #2: With hydrogenchloride In water at 0℃;
Stage 2: 1-(Pyridin-3-yl)-1H-pyrazole-4-carboxylic acid; 8.360 g (49.13 mmol) of 1-(pyridin-3-yl)-1H-pyrazole-4-carbonitrile were dissolved in approx. 200 ml of dioxane and admixed with approx. 15 ml of water and 10.48 g of 45percent aqueous sodium hydroxide solution. The mixture was heated under reflux for 12 h. Since the conversion was incomplete, an additional 10.48 g of a 45percent aqueous sodium hydroxide solution were added, and the mixture was once again heated under reflux for 12 h. The solution was cooled to room temperature and the dioxane was removed under reduced pressure. The residue was admixed with a little water and extracted with ethyl acetate. The aqueous phase was adjusted to pH 3 at 0° C. with conc. HCl and the precipitate formed was filtered off; this gave 5.04 g. The filtrate was concentrated by half and the solid which precipitates was filtered off with suction; a further 2.29 g were isolated in this way.Yield: 7.33 g (72percent of theory), logP1) (HCOOH) 0.501H NMR((CD3)2SO): 7.55 (m, 1H), 8.08 (s, 1H), 8.28 (m, 1H), 8.57 (m, 1H), 8.98 (s, 1H), 9.13 (m, 1H)
Reference: [1] Patent: US2011/118290, 2011, A1, . Location in patent: Page/Page column 14
  • 2
  • [ 626-55-1 ]
  • [ 1014631-89-0 ]
Reference: [1] Patent: US2011/118290, 2011, A1,
[2] Patent: US2012/95023, 2012, A1,
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