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1-Piperazineethanol, 4-(2-Methoxyphenyl)-Α-[(1-Naphthalenyloxy)Methyl]-, Hydrochloride (1:2)
CAS: 57149-08-3 | C24H30Cl2N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57149-08-3
Molecular Formula:
C24H30Cl2N2O3
Molecular Mass:
465.42 g/mol
Names and Synonyms:
1-Piperazineethanol, 4-(2-Methoxyphenyl)-Α-[(1-Naphthalenyloxy)Methyl]-, Hydrochloride (1:2)
1-Piperazineethanol, 4-(2-methoxyphenyl)-α-[(1-naphthalenyloxy)methyl]-, hydrochloride (1:2)
1-Piperazineethanol, 4-(2-methoxyphenyl)-α-[(1-naphthalenyloxy)methyl]-, dihydrochloride
Naftopidil dihydrochloride
Identifiers:
SMILES:
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1.Cl.Cl
InChI:
InChI=1S/C24H28N2O3.2ClH/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23;;/h2-12,20,27H,13-18H2,1H3;2*1H
Key Properties
Melting Point
212-213 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.42 g/mol | CAS Common Chemistry |
| 465.4210000000001 g/mol | RDKit | |
| 464.16334818 g/mol | RDKit | |
| Canonical SMILES | Cl.OC(COC1=CC=CC=2C=CC=CC12)CN3CCN(C=4C=CC=CC4OC)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H28N2O3.2ClH/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23;;/h2-12,20,27H,13-18H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=HZVCEQMJXMUXJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-213 °C | CAS Common Chemistry |
| Name | 1-Piperazineethanol, 4-(2-methoxyphenyl)-α-[(1-naphthalenyloxy)methyl]-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 45.17 Ų | RDKit |
| LogP | 4.253900000000005 | RDKit |
| Molar Refractivity | 131.59280000000004 | RDKit |
