| Identification | Back Directory | [Name]
2-(Trifluoromethyl)pyrimidine-5-carboxylic acid | [CAS]
306960-77-0 | [Synonyms]
EOS-61863
2-(Trifluoromethyl)pyrimidine-5-carboxylicaci
2-(Trifluoromethyl)-5-pyrimidinecarboxylic Acid
2-(Trifluoromethyl)pyrimidine-5-carboxylic acid
5-PyriMidinecarboxylic acid, 2-(trifluoroMethyl)-
2-(Trifluoromethyl)pyrimidine-5-carboxylicacid,97%
5-Pyrimidinecarboxylic acid, 2-(trifluoromethyl)- (9CI)
2-(Trifluoromethyl)pyrimidine-5-carboxylic acid ISO 9001：2015 REACH | [Molecular Formula]
C6H3F3N2O2 | [MDL Number]
MFCD09054851 | [MOL File]
306960-77-0.mol | [Molecular Weight]
192.1 |
| Chemical Properties | Back Directory | [Melting point ]
170-175℃ | [Boiling point ]
220.7±40.0 °C(Predicted) | [density ]
1.575±0.06 g/cm3(Predicted) | [storage temp. ]
2-8°C | [form ]
powder | [pka]
2.23±0.10(Predicted) | [color ]
Pale yellow | [Water Solubility ]
Slightly soluble in water. | [InChI]
1S/C6H3F3N2O2/c7-6(8,9)5-10-1-3(2-11-5)4(12)13/h1-2H,(H,12,13) | [InChIKey]
RGLZXVNOHDUMRJ-UHFFFAOYSA-N | [SMILES]
OC(=O)c1cnc(nc1)C(F)(F)F |
| Safety Data | Back Directory | [Hazard Codes ]
Xn | [Risk Statements ]
22-36/37/38 | [Safety Statements ]
26-60-36/37 | [WGK Germany ]
3 | [HazardClass ]
IRRITANT | [HS Code ]
29335990 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Acute Tox. 4 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Chemical Properties]
White to pale yellow solid | [Uses]
2-(Trifluoromethyl)pyrimidine-5-carboxylic acid is used as pharmaceutical intermediate. | [Synthesis]
General procedure for the synthesis of 2-(trifluoromethyl)pyrimidine-5-carboxylic acid from ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate: To a 1 M aqueous lithium hydroxide solution (380 mL, 379.3 mmol) was added a solution of ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate (56.8 g, 252.8 mmol) dissolved in tetrahydrofuran (THF, 500 mL). The reaction mixture was stirred at room temperature for 16 hours. After completion of the reaction, it was concentrated under vacuum to remove the organic solvent. The remaining aqueous solution was acidified with concentrated hydrochloric acid to pH 1. The resulting precipitate was collected by vacuum filtration to afford 44.4 g (91% yield) of 2-trifluoromethylpyrimidine-5-carboxylic acid as an off-white powder. The product was confirmed by 1H NMR (500 MHz, DMSO-d6): δ 9.44 (s, 2H). retention time (Rt) = 0.81 min by LCMS (Analytical Method A), and mass spectra (ESI negative ion mode): m/z = 190.9 ([M-H]-). | [References]
[1] Patent: WO2016/91776, 2016, A1. Location in patent: Page/Page column 362; 363
[2] Journal of medicinal chemistry, 2000, vol. 43, # 21, p. 3995 - 4004
[3] Patent: US2009/131431, 2009, A1. Location in patent: Page/Page column 148
[4] Patent: WO2007/36733, 2007, A1. Location in patent: Page/Page column 223 |
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