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Molecule
Droxidopa
CAS: 23651-95-8 · C9H11NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23651-95-8
- Molecular Formula
- C9H11NO5
- Molecular Mass
- 213.19 g/mol
Identifiers
CAS Registry Number
23651-95-8
SMILES
N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1
InChI Key
QXWYKJLNLSIPIN-JGVFFNPUSA-N
InChI
InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1
Names and Synonyms
- Droxidopa Common Name
- L-Tyrosine, β,3-dihydroxy-, (βR)- Synonym
- Serine, 3-(3,4-dihydroxyphenyl)-, L-threo- Synonym
- L-Tyrosine, β,3-dihydroxy-, threo- Synonym
- (βR)-β,3-Dihydroxy-L-tyrosine Synonym
- L-threo-3,4-Dihydroxyphenylserine Synonym
- threo-Dopaserine Synonym
- (-)-threo-3,4-Dihydroxyphenylserine Synonym
- L-threo-3-(3,4-Dihydroxyphenyl)serine Synonym
- L-Threodops Synonym
- Droxidopa Synonym
- L-threo-β-(3,4-Dihydroxyphenyl)serine Synonym
- L-DOPS Synonym
- SM 5688 Synonym
- L-threo-DOPS Synonym
- DOPS Synonym
- (2S,3R)-3-(3,4-Dihydroxyphenyl)-2-amino-3-hydroxypropanoic acid Synonym
- threo-3-(3,4-Dihydroxyphenyl)-L-serine Synonym
- Northera Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.19 g/mol | CAS Common Chemistry |
| 213.189 g/mol | RDKit | |
| Name | Droxidopa | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)C(O)C1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QXWYKJLNLSIPIN-JGVFFNPUSA-N | CAS Common Chemistry |
| Melting Point | 232-235 °C | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.01000000000002 Ų | RDKit |
| 124.01 Ų | RDKit | |
| LogP | -0.4569000000000002 | RDKit |
| -0.4569 | RDKit | |
| Molar Refractivity | 50.34260000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 213.063722452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 213.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO5.
