Back to Search
Molecule
L-Dopa Methyl Ester Hydrochloride
CAS: 1421-65-4 · C10H14ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1421-65-4
- Molecular Formula
- C10H14ClNO4
- Molecular Mass
- 247.68 g/mol
Identifiers
CAS Registry Number
1421-65-4
SMILES
COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl
InChI Key
WFGNJLMSYIJWII-FJXQXJEOSA-N
InChI
InChI=1S/C10H13NO4.ClH/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6;/h2-3,5,7,12-13H,4,11H2,1H3;1H/t7-;/m0./s1
Names and Synonyms
- L-Dopa Methyl Ester Hydrochloride Common Name
- L-Tyrosine, 3-hydroxy-, methyl ester, hydrochloride (1:1) Synonym
- Alanine, 3-(3,4-dihydroxyphenyl)-, methyl ester, hydrochloride, L- Synonym
- L-Tyrosine, 3-hydroxy-, methyl ester, hydrochloride Synonym
- Alanine, 3-(3,4-dihydroxyphenyl)-, methyl ester, hydrochloride Synonym
- 3,4-Dihydroxyphenyl-L-alanine methyl ester hydrochloride Synonym
- Methyl L-3-(3,4-dihydroxyphenyl)alaninate hydrochloride Synonym
- L-Dopa methyl ester hydrochloride Synonym
- Levodopa methyl ester hydrochloride Synonym
- ST 41769 Synonym
- L-DOPA Me ester hydrochloride Synonym
- (S)-Dopa methyl ester hydrochloride Synonym
- 3-Hydroxy-L-tyrosine methyl ester hydrochloride Synonym
- (S)-Methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.68 g/mol | CAS Common Chemistry |
| 247.67800000000003 g/mol | RDKit | |
| 247.678 g/mol | RDKit | |
| 247.675 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO4.ClH/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6;/h2-3,5,7,12-13H,4,11H2,1H3;1H/t7-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WFGNJLMSYIJWII-FJXQXJEOSA-N | CAS Common Chemistry |
| Melting Point | 170-171 °C | CAS Common Chemistry |
| Name | L-Dopa methyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.78 Ų | RDKit |
| LogP | 0.5623999999999993 | RDKit |
| 0.5624 | RDKit | |
| Molar Refractivity | 60.71500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 247.061135608 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
Convert
Quick conversion
MW = 247.68 g/mol. Edit any field — others recompute live.
