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Molecule
Phenylephrine Tartrate
CAS: 17162-39-9 · C13H19NO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17162-39-9
- Molecular Formula
- C13H19NO8
- Molecular Mass
- 317.29 g/mol
Identifiers
CAS Registry Number
17162-39-9
SMILES
CNC[C@H](O)c1cccc(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
NHKOTKKHHYKARN-NDAAPVSOSA-N
InChI
InChI=1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-3-2-4-8(11)5-7;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)/t9-;1-,2-/m01/s1
Names and Synonyms
- Phenylephrine Tartrate Synonym
- Benzenemethanol, 3-hydroxy-α-[(methylamino)methyl]-, (αR)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) Synonym
- Benzyl alcohol, m-hydroxy-α-[(methylamino)methyl]-, (-)-, tartrate (1:1) (salt) Synonym
- Benzenemethanol, 3-hydroxy-α-[(methylamino)methyl]-, (R)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- Benzenemethanol, 3-hydroxy-α-[(methylamino)methyl]-, (αR)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- L-Phenylephedrine bitartrate Synonym
- Phenylephrine tartrate 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=CC(=C1)C(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-3-2-4-8(11)5-7;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)/t9-;1-,2-/m01/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NHKOTKKHHYKARN-NDAAPVSOSA-N | CAS Common Chemistry |
| Name | Phenylephrine 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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| 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.
