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[ CAS No. 395652-44-5 ]

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2D
Chemical Structure| 395652-44-5
Chemical Structure| 395652-44-5
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Product Details of [ 395652-44-5 ]

CAS No. :395652-44-5MDL No. :MFCD18384524
Formula : C9H9NO Boiling Point : 301.4±22.0°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :147.17Pubchem ID :11008063
Synonyms :

Computed Properties of [ 395652-44-5 ]

TPSA : 33.1 H-Bond Acceptor Count : 2
XLogP3 : 0.9 H-Bond Donor Count : 1
SP3 : 0.22 Rotatable Bond Count : 2

Safety of [ 395652-44-5 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P280-P305+P351+P338UN#:N/A
Hazard Statements:H302Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 395652-44-5 ]

  • Upstream synthesis route of [ 395652-44-5 ]
  • Downstream synthetic route of [ 395652-44-5 ]

[ 395652-44-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 395652-44-5 ]
  • [ 17945-79-8 ]
YieldReaction ConditionsOperation in experiment
88% With palladium hydroxide 10 wt. % on activated carbon; hydrogen In ethanol A 0.23 M solution of 4-(2-pyridyl)-but-3-yn-1-ol (0.4 g, 2.72 mmol) in EtOH (12 mL)was passed through the H-Cube® hydrogenator flow reactor provided with 10percent Pd(OH)2 cartridge (flow rate: 1.0 mL/min; P = 1.0 bar, T = 25°C). The outcoming solution was concentrated to dryness, leading to the title compound (0.36 g, 88percent), which was used in the next step without any further purification. R = 1.11 mm. MS (ESI) mlz: 152 [M-H], 174 [M-Na].‘H NMR (DMSO-d6): ö = 8.49—8.43 (m, 2H), 7.68 (td, 1H, J= 7.6, 1.9 Hz), 7.23 (d, 1H, J 7.6Hz), 7.18 (ddd, 1H, J= 7.6, 5.4, 1.9 Hz), 3.40 (t, 2H, J= 6.6 Hz), 2.71 (t, 2H, J= 6.6 Hz), 1.74—1.63 (m, 2H), 1.50—1.39 (m, 2H).
Reference: [1] European Journal of Organic Chemistry, 2011, # 2, p. 271 - 279
[2] Patent: WO2014/144836, 2014, A2, . Location in patent: Paragraph 0528; 0529
[3] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 8, p. 1077 - 1080
Historical Records

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