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Molecule
(-)-Epinephrine (+)-Bitartrate
CAS: 51-42-3 · C13H19NO9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51-42-3
- Molecular Formula
- C13H19NO9
- Molecular Mass
- 333.29 g/mol
Identifiers
CAS Registry Number
51-42-3
SMILES
CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
YLXIPWWIOISBDD-NDAAPVSOSA-N
InChI
InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1
Names and Synonyms
- (-)-Epinephrine (+)-Bitartrate Synonym
- 1,2-Benzenediol, 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) Synonym
- Benzyl alcohol, 3,4-dihydroxy-α-[(methylamino)methyl]-, (-)-, (+)-tartrate (1:1) (salt) Synonym
- 1,2-Benzenediol, 4-[1-hydroxy-2-(methylamino)ethyl]-, (R)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- Adrenaline, tartrate (1:1) Synonym
- 1,2-Benzenediol, 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- Tartaric acid, compd. with adrenaline Synonym
- l-Adrenaline d-bitartrate Synonym
- Epinephrine bitartrate Synonym
- l-Adrenaline tartrate Synonym
- l-Adrenaline bitartrate Synonym
- Adrenaline bitartrate Synonym
- Adrenaline hydrogen tartrate Synonym
- (-)-Epinephrine bitartrate Synonym
- Epinephrine d-bitartrate Synonym
- Epinephrine tartrate Synonym
- (-)-Adrenaline bitartrate Synonym
- (-)-Adrenaline tartrate Synonym
- l-Adrenaline hydrogen tartrate Synonym
- Adrenalin bitartrate Synonym
- (-)-Adrenaline acid tartrate Synonym
- (-)-Adrenaline hydrogen tartrate Synonym
- (-)-Epinephrine (+)-bitartrate Synonym
- l-Epinephrine d-bitartrate Synonym
- Epinephrine hydrogen tartrate Synonym
- Adrenaline acid tartrate Synonym
- R-(-)-Epinephrine bitartrate Synonym
- L-Adrenaline bitartrate Synonym
- l-Epinephrine bitartrate Synonym
- Asmatane Mist Synonym
- Bronitin Mist Synonym
- Bronkaid Mist Suspension Synonym
- Asthmahaler Epitrate Synonym
- Medihaler-Epi Synonym
- Primatene Mist Suspension Synonym
- Epitrate Synonym
- Adrenatab Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.29 g/mol | CAS Common Chemistry |
| 333.29300000000006 g/mol | RDKit | |
| 333.293 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.OC1=CC=C(C=C1O)C(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YLXIPWWIOISBDD-NDAAPVSOSA-N | CAS Common Chemistry |
| Melting Point | 147-154 °C | CAS Common Chemistry |
| Name | (-)-Epinephrine (+)-bitartrate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 187.77999999999997 Ų | RDKit |
| 187.78 Ų | RDKit | |
| LogP | -1.7719999999999998 | RDKit |
| -1.772 | RDKit | |
| Molar Refractivity | 75.94330000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 333.105981188 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 333.29 g/mol. Edit any field — others recompute live.
