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| | 5'-Trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid Basic information |
| | 5'-Trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid Chemical Properties |
| Melting point | 162 °C | | Boiling point | 420.1±45.0 °C(Predicted) | | density | 1.366±0.06 g/cm3(Predicted) | | storage temp. | under inert gas (nitrogen or Argon) at 2-8°C | | pka | 4.23±0.20(Predicted) | | form | solid | | Appearance | White to off-white Solid | | InChI | 1S/C12H13F3N2O2/c13-12(14,15)9-1-2-10(16-7-9)17-5-3-8(4-6-17)11(18)19/h1-2,7-8H,3-6H2,(H,18,19) | | InChIKey | KNDSIDUPVUCATQ-UHFFFAOYSA-N | | SMILES | OC(=O)C1CCN(CC1)c2ccc(cn2)C(F)(F)F | | CAS DataBase Reference | 406476-31-1(CAS DataBase Reference) |
| Hazard Codes | Xi,T | | Risk Statements | 25 | | Safety Statements | 45 | | WGK Germany | WGK 3 | | HazardClass | IRRITANT | | HS Code | 2933399990 | | Storage Class | 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects | | Hazard Classifications | Acute Tox. 3 Oral |
| | 5'-Trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid Usage And Synthesis |
| Synthesis | The general procedure for the synthesis of 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid from ethyl 1-(5-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxylate was as follows: ethyl 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylate, in crude form, was dissolved in a solvent mixture of 15 mL methanol and 2.5 mL water. 535 mg (9.54 mmol) of potassium hydroxide was added and the reaction mixture was stirred at 40 °C for 30 min. Upon completion of the reaction, the solvent was removed by evaporation and the residue was dissolved in water and the pH was adjusted to 3 with 2 N hydrochloric acid solution. the precipitated solid was collected by filtration and dried under vacuum to afford 471 mg (54% yield) of the target product 1-[5-(trifluoromethyl)-2-pyridyl]piperidine-4-carboxylic acid. The product was characterized by 1H NMR (DMSO-d6): δ 1.42-1.60 (m, 2H), 1.81-1.93 (m, 2H), 2.50-2.62 (m, 1H), 3.00-3.14 (m, 2H), 4.21-4.36 (m, 2H), 6.95 (d, 1H), 7.75 (dd, 1H), 8.38 (d , 1H), 12.25 (s, 1H). The molecular weight was 274.24 and mass spectral analysis showed m/z = 275 (M + H)+. | | References | [1] Patent: WO2005/40119, 2005, A1. Location in patent: Page/Page column 43 |
| | 5'-Trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid Preparation Products And Raw materials |
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