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Droxidopa
CAS: 23651-95-8 | C9H11NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23651-95-8
Molecular Formula:
C9H11NO5
Molecular Mass:
213.19 g/mol
Names and Synonyms:
Droxidopa
L-Tyrosine, β,3-dihydroxy-, (βR)-
Serine, 3-(3,4-dihydroxyphenyl)-, L-threo-
L-Tyrosine, β,3-dihydroxy-, threo-
(βR)-β,3-Dihydroxy-L-tyrosine
L-threo-3,4-Dihydroxyphenylserine
threo-Dopaserine
(-)-threo-3,4-Dihydroxyphenylserine
L-threo-3-(3,4-Dihydroxyphenyl)serine
L-Threodops
Droxidopa
L-threo-β-(3,4-Dihydroxyphenyl)serine
L-DOPS
SM 5688
L-threo-DOPS
DOPS
(2S,3R)-3-(3,4-Dihydroxyphenyl)-2-amino-3-hydroxypropanoic acid
threo-3-(3,4-Dihydroxyphenyl)-L-serine
Northera
Identifiers:
SMILES:
N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1
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
Key Properties
Melting Point
232-235 °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 | 213.19 g/mol | CAS Common Chemistry |
| 213.189 g/mol | RDKit | |
| 213.063722452 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 |
| LogP | -0.4569000000000002 | RDKit |
| Molar Refractivity | 50.34260000000002 | RDKit |
