| Identification | Back Directory | [Name]
Ethanone, 1-(3-hydroxy-4-pyridinyl)- (9CI) | [CAS]
30152-05-7 | [Synonyms]
1-(3-Hydroxypyridin-4-yl)
4-ACETYL-3-HYDROXYPYRIDINE
3-hydroxy-4-pyridylmethyl ketone
1-(3-Hydroxypyridin-4-yl)ethanone
1-(3-Hydroxy-4-pyridinyl)ethanone
Ethanone, 1-(3-hydroxy-4-pyridinyl)-
Ethanone, 1-(3-hydroxy-4-pyridinyl)- (9CI) | [Molecular Formula]
C7H7NO2 | [MDL Number]
MFCD18256467 | [MOL File]
30152-05-7.mol | [Molecular Weight]
137.14 |
| Chemical Properties | Back Directory | [Melting point ]
52-54℃ | [Boiling point ]
336.5±22.0 °C(Predicted) | [density ]
1.217±0.06 g/cm3(Predicted) | [storage temp. ]
Inert atmosphere,Room Temperature | [pka]
6.90±0.10(Predicted) | [Appearance]
Yellow to brown Solid | [InChI]
InChI=1S/C7H7NO2/c1-5(9)6-2-3-8-4-7(6)10/h2-4,10H,1H3 | [InChIKey]
REYSBWKWFPSDDR-UHFFFAOYSA-N | [SMILES]
C(=O)(C1C=CN=CC=1O)C |
| Hazard Information | Back Directory | [Synthesis]
Synthesis of Intermediate IV: Intermediate III (6 g, 33.114 mmol, 1 eq.) was dissolved in EtOH (96 mL), followed by addition of 5 M hydrochloric acid (53 mL). The reaction mixture was stirred at room temperature for 16 hours. Upon completion of the reaction, the solvent was removed by evaporation and the residue was dissolved in MeOH, added to silica gel and evaporated again. Purification by fast chromatography (Biotage, eluent 0% to 20% MeOH in DCM solution) gave Intermediate IV (4.5 g, 99% yield) in orange solid form. The product was analyzed by HPLC-MS (Method 4): retention time Rt = 0.7, [M + H]+ 138.1.1. 1H NMR (300 MHz, DMSO) δ 8.58 (s, 1H), 8.33 (d, J = 4.9 Hz, 1H), 7.80 (d, J = 5.3 Hz, 1H), 2.64 (s, 3H). | [References]
[1] Patent: WO2017/33019, 2017, A1. Location in patent: Page/Page column 69; 70
[2] Patent: WO2014/141110, 2014, A2. Location in patent: Page/Page column 97 |
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