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Molecule
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
Identifiers
CAS Registry Number
16589-24-5
SMILES
CNCC(O)c1ccc(O)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
GOVGCYCBKCCFIR-LREBCSMRSA-N
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
Names and Synonyms
- Synephrine Tartrate Common Name
- Benzenemethanol, 4-hydroxy-α-[(methylamino)methyl]-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) Synonym
- Benzyl alcohol, p-hydroxy-α-[(methylamino)methyl]-, tartrate (2:1) (salt) Synonym
- Benzenemethanol, 4-hydroxy-α-[(methylamino)methyl]-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (2:1) (salt) Synonym
- Benzenemethanol, 4-hydroxy-α-[(methylamino)methyl]-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt) Synonym
- Oxedrine tartrate Synonym
- Sympathomim Synonym
- Synephrine tartrate Synonym
- Corvasymton Synonym
- (±)-Synephrine tartrate Synonym
- dl-Synephrine Synonym
- (±)-Oxedrine tartrate Synonym
- DL-p-Synephrine Synonym
- Simpadren Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.29 g/mol | CAS Common Chemistry |
| 317.29400000000004 g/mol | RDKit | |
| 317.294 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 |
| 167.55 Ų | RDKit | |
| LogP | -1.4775999999999998 | RDKit |
| -1.4776 | RDKit | |
| Molar Refractivity | 74.27850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 317.111066568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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.
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MW = 317.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H19NO8.
