Back to Search
Molecule
(S)-Propranolol Hydrochloride
CAS: 4199-10-4 · C16H22ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4199-10-4
- Molecular Formula
- C16H22ClNO2
- Molecular Mass
- 295.81 g/mol
Identifiers
CAS Registry Number
4199-10-4
SMILES
CC(C)NC[C@H](O)COc1cccc2ccccc12.Cl
InChI Key
ZMRUPTIKESYGQW-UQKRIMTDSA-N
InChI
InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H/t14-;/m0./s1
Names and Synonyms
- (S)-Propranolol Hydrochloride Common Name
- 2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, hydrochloride (1:1), (2S)- Synonym
- 2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-, hydrochloride, (-)- Synonym
- 2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, hydrochloride, (S)- Synonym
- 2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, hydrochloride, (2S)- Synonym
- (-)-Propranolol hydrochloride Synonym
- l-Propranolol hydrochloride Synonym
- L-(-)-Propranolol hydrochloride Synonym
- S-(-)-1-Isopropylamino-3-(1-naphthoxy)-2-propanol hydrochloride Synonym
- l-Propranolol chlorhydrate Synonym
- (S)-(-)-Propranolol hydrochloride Synonym
- (S)-Propranolol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.81 g/mol | CAS Common Chemistry |
| 295.807 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC(COC1=CC=CC=2C=CC=CC12)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H/t14-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMRUPTIKESYGQW-UQKRIMTDSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | (S)-Propranolol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.489999999999995 Ų | RDKit |
| 41.49 Ų | RDKit | |
| LogP | 2.999300000000001 | RDKit |
| 2.9993 | RDKit | |
| Molar Refractivity | 85.83650000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 295.13390662399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 295.81 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22ClNO2.
