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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
Identifiers
CAS Registry Number
55-40-3
SMILES
CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
InChI Key
CJCSPKMFHVPWAR-UHFFFAOYSA-N
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)
Names and Synonyms
- (±)-Methyldopa Common Name
- Tyrosine, 3-hydroxy-α-methyl- Synonym
- Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl- Synonym
- 3-Hydroxy-α-methyltyrosine Synonym
- (±)-Methyldopa Synonym
- Racemic α-methyldopa Synonym
- DL-α-Methyl DOPA Synonym
- (±)-α-Methyldopa Synonym
- DL-Methyldopa Synonym
- Metholes Synonym
- Mulfasin Synonym
- DL-2-Methyl-3-(3,4-dihydroxyphenyl)alanine Synonym
- DL-α-Methyl-3-(3,4-dihydroxyphenyl)alanine Synonym
- 2-(3,4-Dihydroxybenzyl)-2-aminopropanoic acid Synonym
- 3-Hydroxy-α-methyl-DL-tyrosine Synonym
- 2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid Synonym
- 2-Azaniumyl-3-(3,4-dihydroxyphenyl)-2-methylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.22 g/mol | CAS Common Chemistry |
| 211.21699999999998 g/mol | RDKit | |
| 211.217 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 |
| 103.78 Ų | RDKit | |
| LogP | 0.4423000000000001 | RDKit |
| 0.4423 | RDKit | |
| Molar Refractivity | 53.703800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 211.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C10H13NO4.
