Methyl 5-bromo-6-chloropyridine-3-carboxylate
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Methyl 5-bromo-6-chloropyridine-3-carboxylate
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CAS No:
78686-77-8
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Formula:
C7H5BrClNO2
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Chemical Name:
Methyl 5-bromo-6-chloropyridine-3-carboxylate
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Synonyms:
METHYL 5-BROMO-6-CHLORONICOTINATE;methyl 5-bromo-6-chloropyridine-3-carboxylate;5-BROMO-6-CHLORONICOTINIC ACID METHYL ESTER;Methyl3-bromo-2-chloropyridine-5-carboxylate;Methyl 5-bromo-6-chloropyridine-3-carboxylate, Methyl 3-bromo-2-chloropyridine-5-carboxylate
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CAS No:
Methyl 5-bromo-6-chloropyridine-3-carboxylate Basic Attributes
250.48
248.919205
DTXSID70377397
2933399090
Safety Information
IRRITANT
22
Xi,Xn
|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|Aggregated GHS information provided by 3 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Methyl 5-bromo-6-chloropyridine-3-carboxylate Use and Manufacturing
Step 1: Methyl 5-bromo-6-chloronicotinate (61). A mixture of 5-bromo-6- chloronicotinic acid 60 (0.2 g, 0.84 mmol), KExample 37 - Preparation of Intermediate 12 [ 00275] The synthesis of Intermediate 12 followed General Procedure 8 following. Intermediate 11 Intermediate 12 [ 00276 ] To a round-bottomed flask containing phosphorus oxychloride (57 g, 0.37 mol, 5.0 eq) was added methyl 5-bromo-6-oxo-l, 6-dihydropyridine-3- carboxylate (Intermediate 11, 20.0 g, 0.074 mol, 1.0 eq). The reaction was stirred at 70°C for 4-5 hours. After the completion of reaction, the mixture was poured on to crushed ice, and the precipitate was filtered off and neutralized using saturated sodium bicarbonate. The product was dried under reduced pressure to give desired product (Intermediate 12, 16 g, yield-85.5percent) m/z 252.07 [M+H]+ 1H NMR (DMSO- dExample 18; JV-Hydroxy-6-methoxy-5 -(pyridin-3 -ylethynyl)pyridine-3 -carboxamide; A. Methyl 5-bromo-6-chloropyridine-3-carboxylate; To a 0 Methyl 5-bromo-6-hydroxypyridine-3-carboxylate (200 mg, 0.862 mmol) was suspended in phosphorous oxychloride (0.80 ml, 8.62 mmol). The reaction mixture was heated at reflux for 2 h. The solvent was removed in vacuo. The resulting residue was concentrated from toluene to remove any excess phosphorous oxychloride and dried under high vacuum. Water and DCM were added to the crude product and the phases were separated. The organic phase wascollected and the solvents removed in vacuo. Yield: 199 mg (92percent); off-white solid. MS (ESI+) m/z 250252254 [M+H]+. HPLC purity: 100percent.
Computed Properties
Molecular Weight:250.48
XLogP3:2.4
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:248.91922
Monoisotopic Mass:248.91922
Topological Polar Surface Area:39.2
Heavy Atom Count:12
Complexity:179
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Methyl 5-bromo-6-chloropyridine-3-carboxylate
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