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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 Weight:
320.88899999999995 g/mol
Names and Synonyms:
Promethazine Hydrochloride
Pipolfen
Himazin
NSC 231688
Phanergan D
Provigan
Mepergan
Prothazine
Duplamin
Anergan 50
Anergan 25
Fenazil
Prorex
Genphen
Lergigan
Remsed
Fellozine
Phenergan VC
Dorme
Phencen
Hiberna
Promasun
Phena
Promethazinium chloride
Pyrethia
Kinetosin
Romergan hydrochloride
Pipolphen
Romergan
Diprasine
Diprazin
Fenergan
Atosil
Promethazine monohydrochloride
Promethazine chloride
Phenergan
Promethazine hydrochloride
Plletia
10-[2-(Dimethylamino)propyl]phenothiazine hydrochloride
10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-, monohydrochloride
Phenothiazine, 10-[2-(dimethylamino)propyl]-, monohydrochloride
10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-, hydrochloride (1:1)
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 320.89 g/mol | Legacy Database |
| cas-canonical-smile | Cl.S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(N(C)C)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=XXPDBLUZJRXNNZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 230-232 °C None | Legacy Database |
| cas-name | Promethazine hydrochloride None | Legacy Database |
| LogP | 4.6612000000000045 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 320.88899999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 320.111397352 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 21 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 6.48 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 94.41000000000005 | RDKit |
