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(±)-Adrenaline
CAS: 329-65-7 | C9H13NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
329-65-7
Molecular Formula:
C9H13NO3
Molecular Mass:
183.21 g/mol
Names and Synonyms:
(±)-Adrenaline
1,2-Benzenediol, 4-[1-hydroxy-2-(methylamino)ethyl]-
Benzyl alcohol, 3,4-dihydroxy-α-[(methylamino)methyl]-, (±)-
1,2-Benzenediol, 4-[1-hydroxy-2-(methylamino)ethyl]-, (±)-
4-[1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol
Epirenamine
(±)-Adrenaline
dl-Epinephrine
(±)-Epinephrine
dl-Adrenaline
DL-Adrenaline
Racepinefrine
2-(Methylamino)-1-(3,4-dihydroxyphenyl)ethanol
1-(3,4-Dihydroxy)phenyl-2-methylaminoethanol
Racepinephrine
2-Hydroxy-4-[1-hydroxy-2-(methylazaniumyl)ethyl]phenolate
Identifiers:
SMILES:
CNCC(O)c1ccc(O)c(O)c1
InChI:
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
Key Properties
Melting Point
212 °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 | 183.21 g/mol | CAS Common Chemistry |
| 183.207 g/mol | RDKit | |
| 183.089543276 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1O)C(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCTWMZQNUQWSLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | (±)-Adrenaline | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 0.35060000000000013 | RDKit |
| Molar Refractivity | 48.658100000000026 | RDKit |
