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Perphenazine
CAS: 58-39-9 | C21H26ClN3OS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
58-39-9
Molecular Formula:
C21H26ClN3OS
Molecular Mass:
403.98 g/mol
Names and Synonyms:
Perphenazine
1-Piperazineethanol, 4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-
1-Piperazineethanol, 4-[3-(2-chlorophenothiazin-10-yl)propyl]-
4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazineethanol
2-Chloro-10-3-[1-(2-hydroxyethyl)-4-piperazinyl] propyl phenothiazine
2-Chloro-10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazine
Decentan
Etaperazin
Etaperazine
Ethaperazine
Fentazin
1-(2-Hydroxyethyl)-4-[3-(2-chloro-10-phenothiazinyl)propyl]piperazine
γ-[4-(β-Hydroxyethyl)piperazin-1-yl]propyl-2-chlorophenothiazine
Perphenazin
Perphenazine
Trifaron
Trilafon
Trilifan
Chlorperphenazine
Perfenazine
Fentazine duolets
Fentazin syrup
Thilatazin
Tranquisan
Emesinal
Perphenan
PZC
Sch 3940
Triphenot
Chloriprozine
NSC 150866
Perfenil
Mutabom
PZC (tranquilizer)
2-[4-[3-(2-Chloro-phenothiazin-10-yl)-propyl]-piperazin-1-yl]-ethanol
2-[4-[3-(2-Chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
2-[4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl]ethan-1-ol
Identifiers:
SMILES:
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
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
Key Properties
Boiling Point
214-218 °C @ Press: 0.15 Torr
CAS Common Chemistry
Melting Point
94-100 °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 | 403.98 g/mol | CAS Common Chemistry |
| 403.9790000000002 g/mol | RDKit | |
| 403.14851113199995 g/mol | RDKit | |
| Boiling Point | 214-218 °C @ Press: 0.15 Torr | CAS Common Chemistry |
| 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 |
| LogP | 3.942700000000003 | RDKit |
| Molar Refractivity | 113.60580000000004 | RDKit |
