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Synephrine
CAS: 94-07-5 | C9H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-07-5
Molecular Formula:
C9H13NO2
Molecular Mass:
167.21 g/mol
Names and Synonyms:
Synephrine
Benzenemethanol, 4-hydroxy-α-[(methylamino)methyl]-
Benzyl alcohol, p-hydroxy-α-[(methylamino)methyl]-
4-Hydroxy-α-[(methylamino)methyl]benzenemethanol
Analeptin
p-Hydroxy-α-[(methylamino)methyl]benzyl alcohol
1-(4-Hydroxyphenyl)-N-methylethanolamine
β-Methylamino-α-(4-hydroxyphenyl)ethyl alcohol
Oxedrine
Parasympatol
Simpalon
Sympathol
Synephrin
Synephrine
Synthenate
Simpatol
S 38537-9
Sympaethamine
Sympaethamin
1-(4-Hydroxyphenyl)-2-(methylamino)ethanol
dl-1-(4-Hydroxyphenyl)-2-(methylamino)ethanol
(±)-Synephrine
(±)-N-Methyloctopamine
(±)-S38537-9
DL-Synephrine
1-Hydroxy-4-[(1-hydroxy-2-methylamino)ethyl]benzene
Ethaphene
NSC 166285
NSC 170956
N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylamine
Advantra Z
Identifiers:
SMILES:
CNCC(O)c1ccc(O)cc1
InChI:
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
Key Properties
Melting Point
184.5 °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 | 167.21 g/mol | CAS Common Chemistry |
| 167.208 g/mol | RDKit | |
| 167.094628656 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Synephrine | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YRCWQPVGYLYSOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184.5 °C | CAS Common Chemistry |
| Name | Synephrine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.489999999999995 Ų | RDKit |
| LogP | 0.645 | RDKit |
| Molar Refractivity | 46.993300000000026 | RDKit |
