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3-O-Methyldopa
CAS: 7636-26-2 | C10H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7636-26-2
Molecular Formula:
C10H13NO4
Molecular Mass:
211.22 g/mol
Names and Synonyms:
3-O-Methyldopa
Tyrosine, 3-methoxy-
Alanine, 3-(4-hydroxy-3-methoxyphenyl)-
3-Methoxytyrosine
3-Methoxy-4-hydroxyphenylalanine
3-(4-Hydroxy-3-methoxyphenyl)alanine
4-Hydroxy-3-methoxyphenylalanine
DL-3-Methoxy-4-hydroxyphenylalanine
3-Methoxy-dl-tyrosine
DL-3-O-Methyldopa
DL-3-Methoxytyrosine
NSC 122476
2-Amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
3-Methoxy-D,L-tyrosine
Identifiers:
SMILES:
COc1cc(CC(N)C(=O)O)ccc1O
InChI:
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)
Key Properties
Melting Point
268 °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 | 211.22 g/mol | CAS Common Chemistry |
| 211.217 g/mol | RDKit | |
| 211.084457896 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-O-Methyldopa | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PFDUUKDQEHURQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 268 °C (decomp) | CAS Common Chemistry |
| Name | 3-Methoxy-dl-tyrosine | CAS Common Chemistry |
| 3-O-Methyldopa | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.78 Ų | RDKit |
| LogP | 0.3551999999999998 | RDKit |
| Molar Refractivity | 53.97400000000002 | RDKit |
