2-CHLORO-4-IODO-6-(TRIFLUOROMETHYL)PYRIDINE
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2-CHLORO-4-IODO-6-(TRIFLUOROMETHYL)PYRIDINE
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CAS No:
205444-22-0
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Formula:
C6H2ClF3IN
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Chemical Name:
2-CHLORO-4-IODO-6-(TRIFLUOROMETHYL)PYRIDINE
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Synonyms:
2-chloro-4-iodo-6-(trifluoromethyl)pyridine;Pyridine, 2-chloro-4-iodo-6-(trifluoromethyl)-;2-CHLORO-4-IODO-6-TRIFLUOROMETHYL-PYRIDINE;SCHEMBL3235903;CTK8B7179;DTXSID30446215;BCP21105;0538AB;ANW-56645;BBL101958
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CAS No:
2-CHLORO-4-IODO-6-(TRIFLUOROMETHYL)PYRIDINE Basic Attributes
307.44
306.887238
DTXSID30446215
2933399090
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
2-CHLORO-4-IODO-6-(TRIFLUOROMETHYL)PYRIDINE Use and Manufacturing
To a mixture of 2-chloro-3-iodo-6-(trifluoromethyl)pyridine (3.07 g, 10.0 mmol) in THF (35 mL) was added dropwise LDA (5.5 mL, 2M) at -78 To a cooled (-100°C) solution of diisopropylamine (14.5 mL, 104 mmol) in 80 mL of THF under inert atmosphere was added dropwise n-butyllithium (65 mL of a 1.6 M solution in hexanes, 104 mmol) followed by a lOmL of THF solution of 2-chloro-6- (trifluoromethyl) pyridine (9.5 g, 52 mmol). After two hours, the temperature was raised to -78°C and a 10 mL solution of iodine in THF (13 g, 52 mmol) was added. After 1 hour, the reaction was poured into water and extracted with DCM. The combined DCM layers were washed with brine, dried over sodium sulfate, and concentrated in vacuo to provide 14.9 g of a mixture of 6-chloro-3-iodo-2-(trifluoromethyl)pyridine and 2-chloro-4-iodo-6- (trifluoromethyl)pyridine. This crude material was resubjected to LDA as follows. To a cooled (-78°C) solution of diisopropylamine (14.5 mL, 104 mmol) in 80 mL of THF under inert atmosphere was added dropwise n-butyllithium (65 mL of a 1.6 M solution in hexanes, 104 mmol) followed by a 30 mL solution of the preceding crude mixture in THF. After three hours, the reaction mixture was poured in water and extracted with DCM. The DCM layers were washed with brine, dried (MgSC^), concentrated in vacuo, and purified via silica gel chromatography (0-20percent EtOAc/hexanes) to afford Intermediate 9A as a white solid (6.9 g, 42percent). To a stirred solution of 3.05 ml of n-BuLi (1.6 M in hexane, 4.88 mmol) under argon at -75° C. was added 0.69 ml of diisopropylamine (4.88 mmol) in 2.5 ml THF over 5 min (temperature between -72 and -75° C.). 2-(3-methyl-2, 6-dioxo-2, 3-dihydro-1H-purin-7(6H)-yl)-N-(6’-methyl-5’-(trifluoromethyl)-[2, 3- bipyridin]-6-yl)acetamide (50 mg, 0.109 mmol) and potassium carbonate (23 mg, 0.164 mmol) were combined in DMF (3 mL) then 4-chlorobutane-2-one (12 mg, 0.109 mmol) was added. The reaction was stirred at RT for 18 h and concentrated to a residue which was purified by chromatography eluted with MeOH/DCM (1:99 to 3:97) to give 2-(3-methyl-2, 6-dioxo-1-(3- oxobutyl)-2, 3-dihydro-1H-purin-7(6H)-yl)-N-(6’-methyl-5’-(trifluoromethyl)-[2, 3’-bipyridin]-6- yl)acetamide (11 mg) as a white solid.
Computed Properties
Molecular Weight:307.44
XLogP3:3.4
Hydrogen Bond Acceptor Count:4
Exact Mass:306.88726
Monoisotopic Mass:306.88726
Topological Polar Surface Area:12.9
Heavy Atom Count:12
Complexity:163
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-CHLORO-4-IODO-6-(TRIFLUOROMETHYL)PYRIDINE
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