2-(piperidin-1-yl)(2H4)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride

• ChemBase ID: 168993
• Molecular Formular: C24H26ClNO4
• Molecular Mass: 427.92054
• Monoisotopic Mass: 427.155036
• SMILES: c1ccc2c(c1C(=O)OCCN1CCCCC1)oc(c(c2=O)C)c1ccccc1.Cl
• Canonical SMILES: O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1.Cl
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)(^2H₄)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride
• IUPAC Traditional name: 2-(piperidin-1-yl)(^2H₄)ethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate hydrochloride
• Synonyms: 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic Acid 2-(1-Piperidinyl)ethyl-d4 Ester Hydrochloride; (Piperidinoethyl-d4)-3-methylflavone-8-carboxylate Hydrochloride; Bladderon-d4; DW 61-d4; Rec 7/0040-d4; Flavoxate-d4 Hydrochloride

Database IDs

• CAS Number: 1189678-43-0
• PubChem SID: 162263125
• PubChem CID: 46781580

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4440763
• LogD (pH = 7.4): 3.9847927
• Log P: 4.235423
• Molar Refractivity: 113.5147 cm^3
• Polarizability: 43.375782 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 230-234°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - F373502

Smooth muscle relaxant. Used as antispasmodic; in treatment of urinary incontinence.

REFERENCES

• Setnikar, I., et al.: J. Pharmacol. Exp. Ther., 130, 356 (1960)
• Bradley, D.V., et al.: J. Clin. Pharmacol., 10, 65 (1960)
• Cova, A., et al.: Arzneim.-Forsch., 25, 1707 (1960)
• Gould, S., et al.: Urology, 5, 612 (1960)
• Ruffmann, R., et al.: Drugs Exp. Ci