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186519-92-6

186519-92-6 Structure

186519-92-6 Structure
IdentificationBack 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 PropertiesBack 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
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H227
[Precautionary statements ]

P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235
[HS Code ]

2933599590
Spectrum DetailBack Directory
[Spectrum Detail]

4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid(186519-92-6)1HNMR
Hazard InformationBack Directory
[Synthesis]

5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

22276-95-5

Carbon dioxide

124-38-9

4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

186519-92-6

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
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