The Pyridinium, 4-(methoxycarbonyl)-1-(2-oxo-2-phenylethyl)-, bromide (1:1), with the CAS registry number 63374-34-5, is also known as 4-(Methoxycarbonyl)-1-(2-oxo-2-phenylethyl)pyridinium bromide. This chemical's molecular formula is C15H14BrNO3 and molecular weight is 336.18. What's more, its systematic name is methyl 1-phenacylpyridin-1-ium-4-carboxylate bromide.
Computational chemistry data of Pyridinium, 4-(methoxycarbonyl)-1-(2-oxo-2-phenylethyl)-, bromide (1:1) are: (1)H-Bond Donor 0; (2)H-Bond Acceptor 4; (3)Rotatable Bond Count 5; (4)Tautomer Count 2; (5)Exact Mass 335.015706; (6)MonoIsotopic Mass 335.015706; (7)Topological Polar Surface Area 47.2; (8)Heavy Atom Count 20; (9)Formal Charge 0; (10)Complexity 315; (11)Isotope Atom Count 0; (12)Defined Atom StereoCenter Count 0; (13)Undefined Atom StereoCenter Count 0; (14)Defined Bond StereoCenter Count 0; (15)Undefined Bond StereoCenter Count 0; (16)Covalently-Bonded Unit Count 2.
Uses of Pyridinium, 4-(methoxycarbonyl)-1-(2-oxo-2-phenylethyl)-, bromide (1:1): it can be used to produce 3-benzoyl-1-cyano-indolizine-7-carboxylic acid methyl ester at the temperature of 90 °C. It will need reagent Copy4(HCrO4)2 and solvent dimethylformamide with the reaction time of 2 hours. The yield is about 95%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC=[N+](C=C1)CC(=O)C2=CC=CC=C2.[Br-]
(2)InChI: InChI=1S/C15H14NO3.BrH/c1-19-15(18)13-7-9-16(10-8-13)11-14(17)12-5-3-2-4-6-12;/h2-10H,11H2,1H3;1H/q+1;/p-1
(3)InChIKey: LCFGQZWRICZFRQ-UHFFFAOYSA-M
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