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Molecule
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
Identifiers
CAS Registry Number
5796-17-8
SMILES
N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI Key
WTDRDQBEARUVNC-ZCFIWIBFSA-N
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
Names and Synonyms
- D-Dopa Common Name
- D-Tyrosine, 3-hydroxy- Synonym
- Alanine, 3-(3,4-dihydroxyphenyl)-, D- Synonym
- 3-Hydroxy-D-tyrosine Synonym
- D-Dopa Synonym
- D-3,4-Dihydroxyphenylalanine Synonym
- 3-(3,4-Dihydroxyphenyl)-D-alanine Synonym
- 3,4-Dihydroxy-D-phenylalanine Synonym
- (+)-3-(3,4-Dihydroxyphenyl)alanine Synonym
- D-3-Hydroxytyrosine Synonym
- β-(3,4-Dihydroxy)-D-phenylalanine Synonym
- (+)-Dopa Synonym
- D-3-(3,4-Dihydroxyphenyl)alanine Synonym
- (R)-2-Amino-3-(3,4-dihydroxyphenyl)propanoicacid Synonym
- (R)-2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.19 g/mol | CAS Common Chemistry |
| 197.18999999999997 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 |
| 103.78 Ų | RDKit | |
| LogP | 0.052200000000000135 | RDKit |
| 0.0522 | RDKit | |
| Molar Refractivity | 49.08680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 197.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 197.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO4.
