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Molecule
1-Piperazineethanol, 4-(2-Methoxyphenyl)-Α-[(1-Naphthalenyloxy)Methyl]-, Hydrochloride (1:2)
CAS: 57149-08-3 · C24H30Cl2N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57149-08-3
- Molecular Formula
- C24H30Cl2N2O3
- Molecular Mass
- 465.42 g/mol
Identifiers
CAS Registry Number
57149-08-3
SMILES
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1.Cl.Cl
InChI Key
HZVCEQMJXMUXJF-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Piperazineethanol, 4-(2-Methoxyphenyl)-Α-[(1-Naphthalenyloxy)Methyl]-, Hydrochloride (1:2) Synonym
- 1-Piperazineethanol, 4-(2-methoxyphenyl)-α-[(1-naphthalenyloxy)methyl]-, hydrochloride (1:2) Synonym
- 1-Piperazineethanol, 4-(2-methoxyphenyl)-α-[(1-naphthalenyloxy)methyl]-, dihydrochloride Synonym
- Naftopidil dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.42 g/mol | CAS Common Chemistry |
| 465.4210000000001 g/mol | RDKit | |
| 465.421 g/mol | RDKit | |
| 465.415 g/mol | chempirical lib | |
| 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 |
| 44.71 Ų | chempirical lib | |
| LogP | 4.253900000000005 | RDKit |
| 4.2539 | RDKit | |
| Molar Refractivity | 131.59280000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 464.16334818 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 465.42 g/mol. Edit any field — others recompute live.
