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Propiverine Hydrochloride
CAS: 54556-98-8 | C23H30ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54556-98-8
Molecular Formula:
C23H30ClNO3
Molecular Mass:
403.95 g/mol
Names and Synonyms:
Propiverine Hydrochloride
Benzeneacetic acid, α-phenyl-α-propoxy-, 1-methyl-4-piperidinyl ester, hydrochloride (1:1)
Benzeneacetic acid, α-phenyl-α-propoxy-, 1-methyl-4-piperidinyl ester, hydrochloride
Acetic acid, diphenylpropoxy-, 1-methyl-4-piperidyl ester, hydrochloride
Propiverine hydrochloride
Mictonorm
P 4
P 4 (anticholinergic)
Mictonetten
Pollarine
1-Methylpiperidin-4-yl 2,2-diphenyl-2-propoxyacetate hydrochloride
Identifiers:
SMILES:
CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1.Cl
InChI:
InChI=1S/C23H29NO3.ClH/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21;/h4-13,21H,3,14-18H2,1-2H3;1H
Key Properties
Melting Point
216-218 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.95 g/mol | CAS Common Chemistry |
| 403.1914215 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC1CCN(C)CC1)C(OCCC)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H29NO3.ClH/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21;/h4-13,21H,3,14-18H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KFUJMHHNLGCTIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-218 °C | CAS Common Chemistry |
| Name | Propiverine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.77 Ų | RDKit |
| LogP | 4.416000000000005 | RDKit |
| Molar Refractivity | 113.76600000000005 | RDKit |
