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Molecule
Perphenazine
CAS: 58-39-9 · C21H26ClN3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58-39-9
- Molecular Formula
- C21H26ClN3OS
- Molecular Mass
- 403.98 g/mol
Identifiers
CAS Registry Number
58-39-9
SMILES
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChI Key
RGCVKNLCSQQDEP-UHFFFAOYSA-N
InChI
InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
Names and Synonyms
- Perphenazine Common Name
- 1-Piperazineethanol, 4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]- Synonym
- 1-Piperazineethanol, 4-[3-(2-chlorophenothiazin-10-yl)propyl]- Synonym
- 4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazineethanol Synonym
- 2-Chloro-10-3-[1-(2-hydroxyethyl)-4-piperazinyl] propyl phenothiazine Synonym
- 2-Chloro-10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazine Synonym
- Decentan Synonym
- Etaperazin Synonym
- Etaperazine Synonym
- Ethaperazine Synonym
- Fentazin Synonym
- 1-(2-Hydroxyethyl)-4-[3-(2-chloro-10-phenothiazinyl)propyl]piperazine Synonym
- γ-[4-(β-Hydroxyethyl)piperazin-1-yl]propyl-2-chlorophenothiazine Synonym
- Perphenazin Synonym
- Perphenazine Synonym
- Trifaron Synonym
- Trilafon Synonym
- Trilifan Synonym
- Chlorperphenazine Synonym
- Perfenazine Synonym
- Fentazine duolets Synonym
- Fentazin syrup Synonym
- Thilatazin Synonym
- Tranquisan Synonym
- Emesinal Synonym
- Perphenan Synonym
- PZC Synonym
- Sch 3940 Synonym
- Triphenot Synonym
- Chloriprozine Synonym
- NSC 150866 Synonym
- Perfenil Synonym
- Mutabom Synonym
- PZC (tranquilizer) Synonym
- 2-[4-[3-(2-Chloro-phenothiazin-10-yl)-propyl]-piperazin-1-yl]-ethanol Synonym
- 2-[4-[3-(2-Chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol Synonym
- 2-[4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl]ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.98 g/mol | CAS Common Chemistry |
| 403.9790000000002 g/mol | RDKit | |
| 403.979 g/mol | RDKit | |
| 405.862 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCN4CCN(CCO)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RGCVKNLCSQQDEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-100 °C | CAS Common Chemistry |
| Name | Perphenazine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.950000000000003 Ų | RDKit |
| 29.95 Ų | RDKit | |
| 29.26 Ų | chempirical lib | |
| LogP | 3.942700000000003 | RDKit |
| 3.9427 | RDKit | |
| Molar Refractivity | 113.60580000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 403.14851113199995 g/mol | RDKit |
| Boiling Point | 214-218 °C @ 0.15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 403.98 g/mol. Edit any field — others recompute live.
