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[ CAS No. 64195-85-3 ]

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2D
Chemical Structure| 64195-85-3
Chemical Structure| 64195-85-3
Structure of 64195-85-3 *Storage: {[proInfo.prStorage]}

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Product Details of [ 64195-85-3 ]

CAS No. :64195-85-3MDL No. :MFCD07323638
Formula : C9H14O4 Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :186.21Pubchem ID :-
Synonyms :

Computed Properties of [ 64195-85-3 ]

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

Safety of [ 64195-85-3 ]

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 [ 64195-85-3 ]

  • Upstream synthesis route of [ 64195-85-3 ]
  • Downstream synthetic route of [ 64195-85-3 ]

[ 64195-85-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 64195-85-3 ]
  • [ 78208-72-7 ]
YieldReaction ConditionsOperation in experiment
56% With hydrazine hydrate In ethanol at 75℃; for 1 h; Inert atmosphere A mixture of compound 14-3 (1 g, 5.37 mmol) and hydrazine hydrate (10.7 mmol, 9.64 mol/L) in ethanol (20 mL) was stirred at 75 °C under N2 for 1 hour. After the reaction was complete, the mixture was concentrated in vacuo. The residue was purified by silica gel column chromatography eluted with PE : EtOAc (V: V) = 2 : ito afford a pale yellow solid 14-4 (0.55 g, 56percent). MS (ESI, pos.ion) m/z: i83.i[M+1] and 1HNIVIR (600 MFIz, CDC13): (5 11.37 (b, iH), 6.63 (s, iH), 4.40—4.37 (m, 2H), 3.07—3.05 (m, iH), 1.43—1.40 (m, 3H), 1.39—1.30 (m, 6H) ppm.
54% With hydrazine hydrate; acetic acid In ethanol for 12 h; a) Ethyl 5-isopropyl-lH-pyrazole-3-carboxylate To a solution of ethyl 4-methyl-3-oxopentanoate (4 g, 21.6 mmol, CAS: 7152-15-0) in ethanol (100 mL), was added acetic acid (1.9 g, 32.4 mmol) and hydrazine monohydrate (1.7 g, 0.032 mol, CAS: 7803-57-8). The reaction mixture was stirred for 12 hours until LCMS analysis indicated the completion of the reaction. The reaction solution was concentrated under reduced pressure and diluted with water. The mixture was extracted twice with dichloromethane (2 x 100 mL). The combined organic layers were washed with brine(40 mL), dried over Na2S04, filtered through thin silica pad, and concentrated under vacuum to give ethyl 5-isopropyl-lH-pyrazole-3- carboxylate (2.1 g, 54percent yield) as a yellow oil. MS (ESI): 183.2 (M+H)+.
Reference: [1] Patent: WO2016/127859, 2016, A1, . Location in patent: Paragraph 00202
[2] Patent: WO2015/165835, 2015, A1, . Location in patent: Page/Page column 63; 64
[3] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 20, p. 5620 - 5623
[4] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 9, p. 2537 - 2541
[5] Patent: US2004/220186, 2004, A1, . Location in patent: Page 18
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