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(±)-Epinephrine Hydrochloride
CAS: 329-63-5 | C9H14ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
329-63-5
Molecular Formula:
C9H14ClNO3
Molecular Mass:
219.67 g/mol
Names and Synonyms:
(±)-Epinephrine Hydrochloride
1,2-Benzenediol, 4-[1-hydroxy-2-(methylamino)ethyl]-, hydrochloride (1:1)
Benzyl alcohol, 3,4-dihydroxy-α-[(methylamino)methyl]-, hydrochloride, (±)-
1,2-Benzenediol, 4-[1-hydroxy-2-(methylamino)ethyl]-, hydrochloride, (±)-
1,2-Benzenediol, 4-[1-hydroxy-2-(methylamino)ethyl]-, hydrochloride
dl-Epinephrine hydrochloride
(±)-Adrenaline hydrochloride
dl-Adrenaline hydrochloride
(±)-Epinephrine hydrochloride
Vaponefrin
Asthmanefrin
Racepinephrine hydrochloride
Identifiers:
SMILES:
CNCC(O)c1ccc(O)c(O)c1.Cl
InChI:
InChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H
Key Properties
Melting Point
157 °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 | 219.67 g/mol | CAS Common Chemistry |
| 219.668 g/mol | RDKit | |
| 219.066220988 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1O)C(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ATADHKWKHYVBTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | (±)-Epinephrine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 0.7724 | RDKit |
| Molar Refractivity | 55.90610000000003 | RDKit |
