4-CHLORO-5H-PYRROLO[3,2-D] PYRIMIDINE
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![4-CHLORO-5H-PYRROLO[3,2-D] PYRIMIDINE structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/8bf3b02d95294732b037f9319c6a51af.png "4-CHLORO-5H-PYRROLO[3,2-D] PYRIMIDINE")
4-CHLORO-5H-PYRROLO[3,2-D] PYRIMIDINE
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CAS No:
84905-80-6
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Formula:
C6H4ClN3
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Chemical Name:
4-CHLORO-5H-PYRROLO[3,2-D] PYRIMIDINE
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Synonyms:
4-CHLORO-5H-PYRROLO[3,2-D] PYRIMIDINE;4-Chloro-5H-pyrrol[3,2-d] pyrimidine;5H-Pyrrolo3,2-dpyrimidine, 4-chloro-;4-chloro-5H-pyrrolo[2,3-c]pyridine;4-Chloro-5H-pyrrolo[3,2-d...;6-chloro-9-deaza-7H-purine, 4-chloro-3H,5H-pyrrolo[3,2-d]pyriMidine, 4-Chloropyrrolo<3,2-d>pyriMidine;4-chloro-1H-pyrrolo[3,2-d]pyriMidine
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CAS No:
4-CHLORO-5H-PYRROLO[3,2-D] PYRIMIDINE Basic Attributes
153.57
153.009369
1533716-785-6
DTXSID50418676
2933990090
Characteristics
41.6
1.4
1.5±0.1 g/cm3
186-188 °C (decomp)(Solv: water (7732-18-5); ethanol (64-17-5))
325.9ºC at 760 mmHg
180.7±7.9 °C
1.720
Safety Information
IRRITANT
P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H301
|Danger|H301 (92.68%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 41 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-CHLORO-5H-PYRROLO[3,2-D] PYRIMIDINE Use and Manufacturing
Preparation of 4-Chloropyrrolo[3, 2-d]Pyrimidine (32e) To a sample of 3H, 5H-Pyrrolo[3, 2-d]pyrimidin-4-one (32d) (31.08 g, 230 mmol) under NA mixture of 3, 5-dihydropyrrolo[3, 2-]pyrimidin-4-one, (1.8 g, 13.5 mmol, 1 equiv.) and 50 mL of POCI3 was warmed at reflux for 2 hours, cooled to room temperature, and concentrated in vacuo. The residue was then diluted with 200 mL of water, made basic with solid potassium carbonate and extracted with EtOAc. The combined organic layers were dried, filtered, and concentrated in vacuo to provide 1.18 g (57percent) of 4-chloro-5H-pyrrolo[3, 2-]pyrimidine as a yellow solid which was used without further purification.Step 4: Into a 50-mL round-bottom flask was placed a solution of 3H-pyrrolo[3, 2-d]pyrimidin-4(5H)-one (5 g, 35.52 mmol, 1.00 equiv, 96percent) in trichlorophosphate (20 mL). The resulting solution was stirred at reflux for 1 h, concentrated under vacuum, dissolved in 100 mL of ethyl acetate, washed with 2.x.100 mL of 10percent aqueous sodium bicarbonate and 1.x.100 mL of brine, dried over anhydrous sodium sulfate and concentrated under vacuum. The residue was applied onto a silica gel column eluted with ethyl acetate/petroleum ether (1:8) to afford 2 g (36percent) of 4-chloro-5H-pyrrolo[3, 2-d]pyrimidine as a yellow solid.
4-Chloro-5H-pyrrolo[3,2-d]pyrimidine is a chlorinated pyrrolopyrimidine used in the preparation of compounds with antibacterial and antitumor activities.
Computed Properties
Molecular Weight:153.57
XLogP3:1.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:153.0093748
Monoisotopic Mass:153.0093748
Topological Polar Surface Area:41.6
Heavy Atom Count:10
Complexity:130
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-CHLORO-5H-PYRROLO[3,2-D] PYRIMIDINE
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