ChemicalBook--->CAS DataBase List--->1256810-92-0

1256810-92-0

1256810-92-0 Structure

1256810-92-0 Structure
IdentificationBack Directory
[Name]

Methyl 2-ethynylisonicotinate
[CAS]

1256810-92-0
[Synonyms]

Methyl 2-ethynylisonicotinate
4-Pyridinecarboxylic acid, 2-ethynyl-, methyl ester
[Molecular Formula]

C9H7NO2
[MDL Number]

MFCD18256144
[MOL File]

1256810-92-0.mol
[Molecular Weight]

161.16
Chemical PropertiesBack Directory
[Boiling point ]

271.1±25.0 °C(Predicted)
[density ]

1.17±0.1 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[pka]

0.15±0.20(Predicted)
[Appearance]

Off-white to light yellow Solid
Spectrum DetailBack Directory
[Spectrum Detail]

Methyl 2-ethynylisonicotinate(1256810-92-0)1HNMR
Hazard InformationBack Directory
[Synthesis]

4-Pyridinecarboxylic acid, 2-[2-(trimethylsilyl)ethynyl]-, methyl ester

499193-51-0

Methyl 2-ethynylisonicotinate

1256810-92-0

Methyl 2-((trimethylsilyl)ethynyl)isonicotinate (8.00 g, 34.2 mmol) was used as the raw material, which was dissolved in THF (150 mL), and TBAF (1.0 M solution of THF, 51.4 mL, 51.4 mmol) was added slowly at 0°C. The reaction mixture was gradually warmed to room temperature and stirred continuously for 1 hour. After the reaction was completed, the reaction mixture was diluted with ethyl acetate (50 mL) and washed with 10% NaHCO3 solution (50 mL). The organic layer was separated, dried with anhydrous MgSO4 and concentrated under reduced pressure to give a dark brown to black residue. The residue was loaded on silica gel and purified by column chromatography (SiO2, eluent: 0-20% ethyl acetate/petroleum ether, 40-60°C) to afford the target product methyl 2-alkynylisonicotinate (4.5 g, 81% yield) as a yellow solid.1H NMR (400 MHz, CDCl3) δ 8.73 (dd, J = 5.1, 0.9 Hz, 1H), 8.01 (dd, J = 5.1, 0.9 Hz, 1H), 8.01 (dd, J = 5.1, 0.9 Hz). 8.01 (dd, J = 1.5, 0.9 Hz, 1H), 7.80 (dd, J = 5.1, 1.6 Hz, 1H), 3.95 (s, 3H), 3.22 (s, 1H).

[References]

[1] Patent: WO2012/110773, 2012, A1. Location in patent: Page/Page column 145; 146
[2] Patent: WO2014/27199, 2014, A1. Location in patent: Page/Page column 148
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