Structural characterization of terflavoxate.
Data are reported on the structural characterization of 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid 1,1-dimethyl-2-(N-piperidinyl)ethyl ester hydrochloride (terflavoxate-HCl, Rec 15/2053, CAS 86433-39-8), a new antispasmodic for the lower urinary tract. UV, IR, NMR and MS spectra fully confirmed the structure. The X-ray crystal structure determination revealed that the molecular structure consists of a rigid platform, formed by the chromone system, with two arms, the phenyl group at C(2) and the ester chain at C(8). The ester chain conformation generates a small hollow where two oxygen atoms face.
Leonardi
A
A
Chemical Research Department, Recordati S.p.A., Milan, Italy.
Cappelletti
R
R
Nardi
D
D
Giordano
F
F
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003460:Crystallization; D005422:Flavoxate / Q000031:analogs & derivatives* / Q000032:analysis / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D013058:Mass Spectrometry; D008968:Molecular Conformation; D010276:Parasympatholytics / Q000032:analysis / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet; D014961:X-Ray Diffraction
D010276:Parasympatholytics; D005422:Flavoxate; C059474:terflavoxate