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(±)-Methyldopa
CAS: 55-40-3 | C10H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55-40-3
Molecular Formula:
C10H13NO4
Molecular Mass:
211.22 g/mol
Names and Synonyms:
(±)-Methyldopa
Tyrosine, 3-hydroxy-α-methyl-
Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl-
3-Hydroxy-α-methyltyrosine
(±)-Methyldopa
Racemic α-methyldopa
DL-α-Methyl DOPA
(±)-α-Methyldopa
DL-Methyldopa
Metholes
Mulfasin
DL-2-Methyl-3-(3,4-dihydroxyphenyl)alanine
DL-α-Methyl-3-(3,4-dihydroxyphenyl)alanine
2-(3,4-Dihydroxybenzyl)-2-aminopropanoic acid
3-Hydroxy-α-methyl-DL-tyrosine
2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
2-Azaniumyl-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
Identifiers:
SMILES:
CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
InChI:
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)
Key Properties
Melting Point
299-300.5 °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 |
| 211.21699999999998 g/mol | RDKit | |
| 211.084457896 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)(C)CC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=CJCSPKMFHVPWAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 299-300.5 °C (decomp) | CAS Common Chemistry |
| Name | (±)-Methyldopa | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 0.4423000000000001 | RDKit |
| Molar Refractivity | 53.703800000000015 | RDKit |
