2006
DOI: 10.1016/j.saa.2005.07.021
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Infrared study of the acidic and basic forms of betaxolol

Abstract: Betaxolol and its respective hydrochloride salt were studied in solution by computational calculations and infrared spectroscopy. The solution molecular conformations were taken to be the same as those exhibited by the compounds in the solid state given by X-ray diffraction and calculated after full geometry optimization by ab initio Hartree-Fock methods using the 6-31G(d) basis set. Infrared spectra of carbon tetrachloride solutions provide valuable information on the structure of the compounds in non-polar s… Show more

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Cited by 11 publications
(2 citation statements)
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“…The stretch frequency observed for the OH free group is slightly above the values tabled [11,12] for this group (3650-3600 cm −1 ). Overestimated frequencies are commonly observed in this spectral region, using the conventional scale factor referred above [13,14].…”
Section: Calculated Infrared Spectramentioning
confidence: 99%
“…The stretch frequency observed for the OH free group is slightly above the values tabled [11,12] for this group (3650-3600 cm −1 ). Overestimated frequencies are commonly observed in this spectral region, using the conventional scale factor referred above [13,14].…”
Section: Calculated Infrared Spectramentioning
confidence: 99%
“…Hence, rapid screening for multiple b-blockers in a single analysis has been of growing demand in clinical toxicology and forensic science, 11 and antidoping control as well. 12 Betaxolol (BET), DL-[4-{2-cyclo-propylmethoxyethyl}-1-phenoxy-3-isopropylamino-2-propanol] (Scheme 1(a)), is a cardioselective b-adrenergic blocking agent characterized by a high bioavailability (90%) and a long half-life in man of about 16-22 h. 13 BET is an approved clinically used bblocker, 14 which produces vasodilatation and is effective for the treatment of arterial hypertension, intraocular hypertension, 15 coronary artery disease and chronic cardiovascular diseases. 16 Various analytical methods, such as gas chromatography-mass spectrometry (GC-MS) after derivatization, 17 liquid chromatography-mass spectrometry (LC-MS), 18 gas chromatographymass spectrometry in selected ion monitoring mode, 19 ultra-performance liquid chromatography-UV detection (UPLC-UV) 20 and UPLC-MS 21 have been applied for determination of different b-blockers.…”
Section: Introductionmentioning
confidence: 99%