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Molecule
(±)-Epinephrine Hydrochloride
CAS: 329-63-5 · C9H14ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 329-63-5
- Molecular Formula
- C9H14ClNO3
- Molecular Mass
- 219.67 g/mol
Identifiers
CAS Registry Number
329-63-5
SMILES
CNCC(O)c1ccc(O)c(O)c1.Cl
InChI Key
ATADHKWKHYVBTJ-UHFFFAOYSA-N
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
Names and Synonyms
- (±)-Epinephrine Hydrochloride Common Name
- 1,2-Benzenediol, 4-[1-hydroxy-2-(methylamino)ethyl]-, hydrochloride (1:1) Synonym
- Benzyl alcohol, 3,4-dihydroxy-α-[(methylamino)methyl]-, hydrochloride, (±)- Synonym
- 1,2-Benzenediol, 4-[1-hydroxy-2-(methylamino)ethyl]-, hydrochloride, (±)- Synonym
- 1,2-Benzenediol, 4-[1-hydroxy-2-(methylamino)ethyl]-, hydrochloride Synonym
- dl-Epinephrine hydrochloride Synonym
- (±)-Adrenaline hydrochloride Synonym
- dl-Adrenaline hydrochloride Synonym
- (±)-Epinephrine hydrochloride Synonym
- Vaponefrin Synonym
- Asthmanefrin Synonym
- Racepinephrine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.67 g/mol | CAS Common Chemistry |
| 219.668 g/mol | RDKit | |
| 219.665 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 219.066220988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 219.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14ClNO3.
