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Promethazine Hydrochloride
CAS: 58-33-3 | C17H21ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58-33-3
Molecular Formula:
C17H21ClN2S
Molecular Mass:
320.89 g/mol
Names and Synonyms:
Promethazine Hydrochloride
10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-, hydrochloride (1:1)
Phenothiazine, 10-[2-(dimethylamino)propyl]-, monohydrochloride
10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-, monohydrochloride
10-[2-(Dimethylamino)propyl]phenothiazine hydrochloride
Plletia
Promethazine hydrochloride
Phenergan
Promethazine chloride
Promethazine monohydrochloride
Atosil
Fenergan
Diprazin
Pipolfen
Diprasine
Romergan
Pipolphen
Romergan hydrochloride
Kinetosin
Pyrethia
Promethazinium chloride
Phena
Promasun
Hiberna
Phencen
Dorme
Phenergan VC
Fellozine
Remsed
Lergigan
Genphen
Prorex
Fenazil
Anergan 25
Anergan 50
Duplamin
Prothazine
Mepergan
Provigan
Phanergan D
NSC 231688
Himazin
Identifiers:
SMILES:
CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl
InChI:
InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H
Key Properties
Melting Point
230-232 °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 | 320.89 g/mol | CAS Common Chemistry |
| 320.88899999999995 g/mol | RDKit | |
| 320.111397352 g/mol | RDKit | |
| Canonical SMILES | Cl.S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(N(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XXPDBLUZJRXNNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230-232 °C | CAS Common Chemistry |
| Name | Promethazine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 4.6612000000000045 | RDKit |
| Molar Refractivity | 94.41000000000005 | RDKit |
Related Molecules
Other compounds with formula C17H21ClN2S
