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(±)-Promethazine
CAS: 60-87-7 | C17H20N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60-87-7
Molecular Formula:
C17H20N2S
Molecular Mass:
284.43 g/mol
Names and Synonyms:
(±)-Promethazine
10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-
Phenothiazine, 10-[2-(dimethylamino)propyl]-
N,N,α-Trimethyl-10H-phenothiazine-10-ethanamine
Dimapp
(2-Dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine
10-[2-(Dimethylamino)propyl]phenothiazine
Proazamine
Procit
Promethazine
Vallergine
RP 3277
Prothazin
Diphergan
Protazine
(±)-Promethazine
Prometazin
NSC 30321
Identifiers:
SMILES:
CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChI:
InChI=1S/C17H20N2S/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
Key Properties
Boiling Point
190-192 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
60 °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 | 284.43 g/mol | CAS Common Chemistry |
| 284.428 g/mol | RDKit | |
| 284.13471963999996 g/mol | RDKit | |
| Boiling Point | 190-192 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(N(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2S/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 | CAS Common Chemistry |
| InChI Key | InChIKey=PWWVAXIEGOYWEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | (±)-Promethazine | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 4.239400000000003 | RDKit |
| Molar Refractivity | 87.16200000000006 | RDKit |
