methyl6-chloropyrimidine-4-carboxylate
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methyl6-chloropyrimidine-4-carboxylate
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CAS No:
6627-22-1
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Formula:
C6H5ClN2O2
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Chemical Name:
methyl6-chloropyrimidine-4-carboxylate
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Synonyms:
NSC 58346;methyl 6-chloropyrimidine-4-carboxylate;Methyl 6-chloro-4-pyrimidinecarboxylate;4-PyriMidinecarboxylic acid, 6-chloro-, Methyl ester
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CAS No:
Safety Information
|Warning|H302 (50%): 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 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
methyl6-chloropyrimidine-4-carboxylate Use and Manufacturing
Into a 2000-mL 4-necked round-bottom flask was placed methyl 6-hydroxypyrimidine-4- carboxylate (115 g, 746.16 mmol, 1.00 equiv), CH3CN (1200 mL), and POC13 (340 g, 2.22 mol, 3.00 equiv). The resulting solution was stirred at 80°C overnight, cooled to room temperature, concentrated under vacuum, diluted with 1000 mL of EA, and quenched with 1000 mL of water/ice. The resulting solution was extracted with 3x500 mL of ethyl acetate. The combined organic layers were washed with lx 1000 mL of water and lx 1000 mL of brine, dried over anhydrous sodium sulfate, and concentrated under vacuum. The residue was applied onto a silica gel colunm eluted with ethyl acetate/petroleum ether (1:4) to afford 76 g (59percent) of methyl 6-chloropyrimidine-4-carboxylate as a white solid. LCMS [M+H] 173.
Computed Properties
Molecular Weight:172.57
XLogP3:1.4
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:172.0039551
Monoisotopic Mass:172.0039551
Topological Polar Surface Area:52.1
Heavy Atom Count:11
Complexity:154
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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methyl6-chloropyrimidine-4-carboxylate
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