Back to Search
Nefazodone Hydrochloride
CAS: 82752-99-6 | C25H33Cl2N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82752-99-6
Molecular Formula:
C25H33Cl2N5O2
Molecular Mass:
506.48 g/mol
Names and Synonyms:
Nefazodone Hydrochloride
3H-1,2,4-Triazol-3-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-, hydrochloride (1:1)
3H-1,2,4-Triazol-3-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-, monohydrochloride
Nefazodone hydrochloride
BMY 13754
MJ 13754-1
Serzone
BMY 13754-1
Serazone
Dutonin
1-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
Identifiers:
SMILES:
CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl
InChI:
InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H
Key Properties
Melting Point
186-188 °C @ Solvent: Isopropanol
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 | 506.48 g/mol | CAS Common Chemistry |
| 506.47800000000035 g/mol | RDKit | |
| 505.201130656 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1N(N=C(N1CCOC=2C=CC=CC2)CC)CCCN3CCN(C=4C=CC=C(Cl)C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DYCKFEBIOUQECE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-188 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | Nefazodone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.53 Ų | RDKit |
| LogP | 3.973700000000003 | RDKit |
| Molar Refractivity | 139.7719999999999 | RDKit |
