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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
L-Tyrosine, 3-hydroxy-
Alanine, 3-(3,4-dihydroxyphenyl)-, L-
3-Hydroxy-L-tyrosine
DA
(-)-3,4-Dihydroxyphenylalanine
Levodopa
L-3,4-Dihydroxyphenylalanine
3,4-Dihydroxy-L-phenylalanine
L-DOPA
DOPA
L-β-(3,4-Dihydroxyphenyl)-α-alanine
L-(-)-Dopa
β-(3,4-Dihydroxyphenyl)-α-L-alanine
(-)-Dopa
3-(3,4-Dihydroxyphenyl)-L-alanine
β-(3,4-Dihydroxyphenyl)alanine
β-(3,4-Dihydroxyphenyl)-L-alanine
Dihydroxy-L-phenylalanine
Dopar
Levopa
Eldopal
Pardopa
Helfo-dopa
Insulamina
Larodopa
Dopalina
Dopaston
Dopaflex
3,4-Dihydroxyphenylalanine
3,4-Dihydroxyphenyl-L-alanine
L-3-(3,4-Dihydroxyphenyl)alanine
Dopaston SE
L-4,5-Dihydroxyphenylalanine
Dopicar
Dopastone
Dopal
Doparkine
Eurodopa
Dopaidan
Eldopatec
Parda
Eldopar
Dopasol
Laradopa
Weldopa
Doparl
Dopastral
Veldopa
Doprin
Ledopa
Deadopa
Maipedopa
Bendopa
Cidandopa
(2S)-2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid
Syndopa
Alphadopa
Dihydroxyphenylalanine
(S)-3,4-Dihydroxyphenylalanine
3-Hydroxytyrosine
Brocadopa
(2S)-2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid
Inbrija
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 |
