O-Desethylpiperidine Flavoxate Ethyl Ester - CAS 35888-94-9

Catalog:	BB055720
Product Name:	O-Desethylpiperidine Flavoxate Ethyl Ester
CAS:	35888-94-9
Synonyms:	3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic Acid Ethyl EsterEthyl 3-Methylflavone-8-carboxylate; USP Flavoxate Related Compound C

Technical Data

IUPAC Name:	ethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
Description:	O-Desethylpiperidine Flavoxate Ethyl Ester is an impurity in the synthesis of Flavoxate (F373500), a smooth muscle relaxant. Used as antispasmodic; in treatment of urinary incontinence.
Molecular Weight:	308.33
Molecular Formula:	C19H16O4
Canonical SMILES:	CCOC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3
InChI:	InChI=1S/C19H16O4/c1-3-22-19(21)15-11-7-10-14-16(20)12(2)17(23-18(14)15)13-8-5-4-6-9-13/h4-11H,3H2,1-2H3
InChI Key:	NFRGNMIIGIZYDL-UHFFFAOYSA-N
References:	Setnikar, I., et al. J. Pharmacol. Exp. Ther., 130, 356 (1960), Bradley, D.V., et al. J. Clin. Pharmacol., 10, 65 (1970), Cova, A., et al. Arzneim.-Forsch., 25, 1707 (1975), Gould, S., et al. Urology, 5, 612 (1975), Ruffmann, R., et al. Drugs Exp. Cin. Res., 13, 57 (1987),.

Complexity:	502
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	308.10485899
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	308.10485899
Rotatable Bond Count:	4
Topological Polar Surface Area:	52.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1