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D-Dopa
CAS: 5796-17-8 | C9H11NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5796-17-8
Molecular Formula:
C9H11NO4
Molecular Mass:
197.19 g/mol
Names and Synonyms:
D-Dopa
D-Tyrosine, 3-hydroxy-
Alanine, 3-(3,4-dihydroxyphenyl)-, D-
3-Hydroxy-D-tyrosine
D-Dopa
D-3,4-Dihydroxyphenylalanine
3-(3,4-Dihydroxyphenyl)-D-alanine
3,4-Dihydroxy-D-phenylalanine
(+)-3-(3,4-Dihydroxyphenyl)alanine
D-3-Hydroxytyrosine
β-(3,4-Dihydroxy)-D-phenylalanine
(+)-Dopa
D-3-(3,4-Dihydroxyphenyl)alanine
(R)-2-Amino-3-(3,4-dihydroxyphenyl)propanoicacid
(R)-2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid
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-/m1/s1
Key Properties
Melting Point
274.5-276 °C (decomp)
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 | 197.19 g/mol | CAS Common Chemistry |
| 197.18999999999997 g/mol | RDKit | |
| 197.068807832 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/D-DOPA | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| 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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WTDRDQBEARUVNC-ZCFIWIBFSA-N | CAS Common Chemistry |
| Melting Point | 274.5-276 °C (decomp) | CAS Common Chemistry |
| Name | D-Dopa | CAS Common Chemistry |
| D-DOPA | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.78000000000002 Ų | RDKit |
| LogP | 0.052200000000000135 | RDKit |
| Molar Refractivity | 49.08680000000002 | RDKit |
