Research Article: (R,S)-3-Carb­oxy-2-(isoquinolinium-2-yl)propanoate monohydrate

Date Published: June 01, 2010

Publisher: International Union of Crystallography

Author(s): Vladimir Stilinović, Leo Frkanec, Branko Kaitner.


The title compound, C13H11NO4·H2O, is a monohydrate of a betaine exhibiting a positively charged N-substituted isoquino­line group and a deprotonated carboxyl group. In the crystal, mol­ecules are connected via short O—H⋯O hydrogen bonds between protonated and deprotonated carboxyl groups into chains of either R or S enanti­omers along [001]. These chains are additionally connected by hydrogen bonding between water mol­ecules and the deprotonated carb­oxy groups of neighbouring mol­ecules.

Partial Text

For the structure of a co-crystal of a quinoline derivative betaine, see: Szafran et al. (2002 ▶) and for the structure of a 4-dithio­carboxyl­isoquinoline betaine, see: Matthews et al. (1973 ▶). For possible applications of isoquinoline derivatives, see: Katritsky & Pozharskii (2000 ▶). For the preparation of the title compound, see: Flett & Gardner (1952 ▶).




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