CAS 3717-88-2|3-Methyl-4-oxo-2-phenyl-4H-benzopyran-8-carboxylic acid 2-piperidinyl ethyl ester|2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride|DW-61|flavoxat...

General Information

Structure

Molecular Formula

C₂₄H₂₆ClNO₄

Molecular Mass

427.92054

Exact Mass

427.155036

Charge

InChI

InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H

InChIKey

XOEVKNFZUQEERE-UHFFFAOYSA-N

Canonic Smiles

O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1.Cl

Isomeric Smiles

Cl.Cc1c(oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O)c1ccccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.4440763

LogD (pH = 7.4)

3.9847927

Log P

4.235423

Molar Refractivity

113.5147

Polarizability

43.37562

Polar Surface Area

55.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

DW-613-Methyl-4-oxo-2-phenyl-4H-benzopyran-8-carboxylic acid 2-piperidinyl ethyl esterRec-7-0040FLAVOXATEFlavoxate hydrochloride3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid 2-(1-piperidinyl)ethyl ester hydrochlorideFlavoxate HClBladderonDW 61Piperidinoethyl-3-methylflavone-8-carboxylate HydrochlorideFlavoxate HydrochlorideRec 7/0040

IUPAC name

2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride

IUPAC Traditional name

flavoxate hydrochloride

Names and Identifiers

Registration numbers

CAS Number

3717-88-2

EC Number

223-066-4

PubChem SID

16209069624724484