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Synephrine Tartrate
CAS: 16589-24-5 | C13H19NO8
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
16589-24-5
Molecular Formula:
C13H19NO8
Molecular Mass:
317.29 g/mol
Names and Synonyms:
Synephrine Tartrate
Benzenemethanol, 4-hydroxy-α-[(methylamino)methyl]-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)
Benzyl alcohol, p-hydroxy-α-[(methylamino)methyl]-, tartrate (2:1) (salt)
Benzenemethanol, 4-hydroxy-α-[(methylamino)methyl]-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (2:1) (salt)
Benzenemethanol, 4-hydroxy-α-[(methylamino)methyl]-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt)
Oxedrine tartrate
Sympathomim
Synephrine tartrate
Corvasymton
(±)-Synephrine tartrate
dl-Synephrine
(±)-Oxedrine tartrate
DL-p-Synephrine
Simpadren
Identifiers:
SMILES:
CNCC(O)c1ccc(O)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI:
InChI=1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-2-4-8(11)5-3-7;5-1(3(7)8)2(6)4(9)10/h2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
Key Properties
Melting Point
188-190 °C (decomp)
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 | 317.29 g/mol | CAS Common Chemistry |
| 317.29400000000004 g/mol | RDKit | |
| 317.111066568 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.OC1=CC=C(C=C1)C(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-2-4-8(11)5-3-7;5-1(3(7)8)2(6)4(9)10/h2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GOVGCYCBKCCFIR-LREBCSMRSA-N | CAS Common Chemistry |
| Melting Point | 188-190 °C (decomp) | CAS Common Chemistry |
| Name | Synephrine tartrate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 167.54999999999998 Ų | RDKit |
| LogP | -1.4775999999999998 | RDKit |
| Molar Refractivity | 74.27850000000002 | RDKit |
