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Molecule
Flavoxate Hydrochloride
CAS: 3717-88-2 · C24H26ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3717-88-2
- Molecular Formula
- C24H26ClNO4
- Molecular Mass
- 427.93 g/mol
Identifiers
CAS Registry Number
3717-88-2
SMILES
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl
InChI Key
XOEVKNFZUQEERE-UHFFFAOYSA-N
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
Names and Synonyms
- Flavoxate Hydrochloride Synonym
- 4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-(1-piperidinyl)ethyl ester, hydrochloride (1:1) Synonym
- 4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-piperidinoethyl ester, hydrochloride Synonym
- 4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-(1-piperidinyl)ethyl ester, hydrochloride Synonym
- 1-Piperidineethanol, 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate (ester), hydrochloride Synonym
- Flavoxate hydrochloride Synonym
- Piperidinoethyl-3-methylflavone-8-carboxylate hydrochloride Synonym
- DW 61 Synonym
- Peflate Synonym
- Rec 7/0040 Synonym
- Spasmal Synonym
- Urispas Synonym
- Bladderon Synonym
- Genurin Synonym
- Patricin Synonym
- Spasuret Synonym
- NSC 114649 Synonym
- 2-(Piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.93 g/mol | CAS Common Chemistry |
| 427.92800000000017 g/mol | RDKit | |
| 427.928 g/mol | RDKit | |
| 427.925 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCCN1CCCCC1)C2=CC=CC=3C(=O)C(=C(OC23)C=4C=CC=CC4)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=XOEVKNFZUQEERE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232-234 °C | CAS Common Chemistry |
| Name | Flavoxate hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.75 Ų | RDKit |
| 55.61 Ų | chempirical lib | |
| LogP | 4.832920000000005 | RDKit |
| 4.8329 | RDKit | |
| 4.82 | chempirical lib | |
| Molar Refractivity | 120.47850000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 427.15503599199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 427.93 g/mol. Edit any field — others recompute live.
