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Dopa
CAS: 59-92-7 | C9H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59-92-7
Molecular Formula:
C9H11NO4
Molecular Weight:
197.18999999999997 g/mol
Names and Synonyms:
Dopa
Synonym
L-Tyrosine, 3-hydroxy-
Synonym
Alanine, 3-(3,4-dihydroxyphenyl)-, L-
Synonym
3-Hydroxy-L-tyrosine
Synonym
DA
Synonym
(-)-3,4-Dihydroxyphenylalanine
Synonym
Levodopa
Synonym
L-3,4-Dihydroxyphenylalanine
Synonym
3,4-Dihydroxy-L-phenylalanine
Synonym
L-DOPA
Synonym
DOPA
Synonym
L-β-(3,4-Dihydroxyphenyl)-α-alanine
Synonym
L-(-)-Dopa
Synonym
β-(3,4-Dihydroxyphenyl)-α-L-alanine
Synonym
(-)-Dopa
Synonym
3-(3,4-Dihydroxyphenyl)-L-alanine
Synonym
β-(3,4-Dihydroxyphenyl)alanine
Synonym
β-(3,4-Dihydroxyphenyl)-L-alanine
Synonym
Dihydroxy-L-phenylalanine
Synonym
Dopar
Synonym
Levopa
Synonym
Eldopal
Synonym
Pardopa
Synonym
Helfo-dopa
Synonym
Insulamina
Synonym
Larodopa
Synonym
Dopalina
Synonym
Dopaston
Synonym
Dopaflex
Synonym
3,4-Dihydroxyphenylalanine
Synonym
3,4-Dihydroxyphenyl-L-alanine
Synonym
L-3-(3,4-Dihydroxyphenyl)alanine
Synonym
Dopaston SE
Synonym
L-4,5-Dihydroxyphenylalanine
Synonym
Dopicar
Synonym
Dopastone
Synonym
Dopal
Synonym
Doparkine
Synonym
Eurodopa
Synonym
Dopaidan
Synonym
Eldopatec
Synonym
Parda
Synonym
Eldopar
Synonym
Dopasol
Synonym
Laradopa
Synonym
Weldopa
Synonym
Doparl
Synonym
Dopastral
Synonym
Veldopa
Synonym
Doprin
Synonym
Ledopa
Synonym
Deadopa
Synonym
Maipedopa
Synonym
Bendopa
Synonym
Cidandopa
Synonym
(2S)-2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid
Synonym
Syndopa
Synonym
Alphadopa
Synonym
Dihydroxyphenylalanine
Synonym
(S)-3,4-Dihydroxyphenylalanine
Synonym
3-Hydroxytyrosine
Synonym
Brocadopa
Synonym
(2S)-2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid
Synonym
Inbrija
Synonym
Identifiers:
SMILES:
N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI:
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 197.19 g/mol | Legacy Database |
| density | 1.51 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)CC1=CC=C(O)C(O)=C1 None | Legacy Database |
| cas-density | 1.51 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N None | Legacy Database |
| cas-melting-point | 284-286 °C None | Legacy Database |
| cas-name | DOPA None | Legacy Database |
| LogP | 0.052200000000000135 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 197.18999999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 197.068807832 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 103.78000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 49.08680000000002 | RDKit |