| Identification | More | [Name]
5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid | [CAS]
50593-92-5 | [Synonyms]
5-BROMO-2-(METHYLSULFANYL)-4-PYRIMIDINECARBOXYLIC ACID
5-BROMO-2-METHYLSULFANYL-PYRIMIDINE-4-CARBOXYLIC ACID
5-BROMO-2-(METHYLSULPHANYL)PYRIMIDINE-4-CARBOXYLIC ACID
5-BROMO-2-(METHYLTHIO)PYRIMIDINE-4-CARBOXYLIC ACID
5-BROMO-2-(METHYLTHIO)PYRIMIDINE-4-CARB&
5-Bromo-2-(Methylsulfanyl)-4-P
5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid ,97%
5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid ,97% | [Molecular Formula]
C6H5BrN2O2S | [MDL Number]
MFCD00238866 | [Molecular Weight]
249.09 | [MOL File]
50593-92-5.mol |
| Chemical Properties | Back Directory | [Melting point ]
158-162 °C (dec.) | [Boiling point ]
414.5±30.0 °C(Predicted) | [density ]
1.91±0.1 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Sealed in dry,Room Temperature | [form ]
solid | [pka]
1.31±0.10(Predicted) | [Appearance]
Light yellow to brown Solid | [Detection Methods]
HPLC | [InChI]
InChI=1S/C6H5BrN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11) | [InChIKey]
YJEWVVYJOJJLBP-UHFFFAOYSA-N | [SMILES]
C1(SC)=NC=C(Br)C(C(O)=O)=N1 | [CAS DataBase Reference]
50593-92-5(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37:Wear suitable protective clothing and gloves . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
29335990 |
| Hazard Information | Back Directory | [Chemical Properties]
White to yellow to light brown solid | [Synthesis]
Mucobromic acid (58.05 g, 0.225 mol) was slowly added to a stirring aqueous solution (500 mL) of S-methylisothiourea sulfate (62.66 g, 0.225 mol) at room temperature. Subsequently, the reaction suspension was cooled to 10 °C (using an ice bath) and triethylamine (94.1 mL, 0.675 mol) was added dropwise over 4 hours. After the dropwise addition was completed, the reaction mixture was allowed to stand at room temperature for 24 hours. Upon completion of the reaction, activated carbon (Darco G-60) was added to the dark red/brown solution and the activated carbon was removed by filtration after stirring for 10 minutes. The filtrate was acidified with concentrated hydrochloric acid (50 mL) and the precipitated yellow precipitate was collected by filtration and washed sequentially with water (2 x 80 mL) and ether (2 x 100 mL). Finally, the product was dried in a vacuum oven at 50 °C for 2 days to afford 2-(methylthio)-5-bromo-4-pyrimidinecarboxylic acid (33.13 g, 59% yield) as a yellow amorphous solid.1H NMR (DMSO-d6, 400 MHz) δ: 2.75 (s, 3H), 9.20 (s, 1H). | [References]
[1] Collection of Czechoslovak Chemical Communications, 1980, vol. 45, # 2, p. 539 - 547
[2] Patent: WO2006/66172, 2006, A1. Location in patent: Page/Page column 50
[3] Patent: WO2017/221100, 2017, A1. Location in patent: Paragraph 00283
[4] Patent: WO2014/99836, 2014, A1. Location in patent: Page/Page column 29; 30 |
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