| Identification | Back Directory | [Name]
4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid | [CAS]
186519-92-6 | [Synonyms]
4-chloro-7H-pyrrolo[2 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carloxylic acid 4-chloro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid 7H-Pyrrolo[2,3-d]pyrimidine-5-carboxylic acid, 4-chloro- | [Molecular Formula]
C7H4ClN3O2 | [MDL Number]
MFCD11518908 | [MOL File]
186519-92-6.mol | [Molecular Weight]
197.58 |
| Chemical Properties | Back Directory | [Boiling point ]
268.3±50.0 °C(Predicted) | [density ]
1.86±0.1 g/cm3(Predicted) | [storage temp. ]
Inert atmosphere,2-8°C | [pka]
-0.05±0.20(Predicted) | [Appearance]
White to off-white Solid |
| Hazard Information | Back Directory | [Synthesis]
Synthesis 8-1-A; 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid; Under dry nitrogen protection, n-butyllithium (n-BuLi) solution (4 mL, 1.5 M, 6 mmol) was slowly added dropwise to an anhydrous tetrahydrofuran (THF, 4.09 mmol) solution of 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine (0.95 g, 4.09 mmol). 15 mL) solution, keeping the reaction temperature at -78°C. The reaction mixture was stirred continuously at -78°C for 1 h. The reaction mixture was then stirred continuously at -78°C for 1 h. The reaction temperature was kept at -78°C. Subsequently, solid carbon dioxide (CO2) was added directly to the reaction system. The resulting suspension continued to be stirred at -78°C for 2 hr, after which it was slowly warmed up to room temperature. The reaction solution was adjusted to acidic (pH<7) with 1 M hydrochloric acid (HCl), and the resulting white precipitate was collected by filtration, washed thoroughly with deionized water, and dried to afford the target product, 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid, as a white solid (0.53 g, 66% yield). The product was characterized by 1H NMR (500 MHz, DMSO-d6): δ 8.30 (1H, s), 8.66 (1H, s); LC-MS retention time (Rt) 2.63 min; mass spectrum (m/z) 198 [MH+]. | [References]
[1] Patent: WO2008/75007, 2008, A1. Location in patent: Page/Page column 93 [2] Patent: WO2011/146882, 2011, A1. Location in patent: Page/Page column 111 [3] Patent: US2012/122838, 2012, A1. Location in patent: Page/Page column 82 |
|
|