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L-Dopa Methyl Ester Hydrochloride
CAS: 1421-65-4 | C10H14ClNO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1421-65-4
Molecular Formula:
C10H14ClNO4
Molecular Mass:
247.68 g/mol
Names and Synonyms:
L-Dopa Methyl Ester Hydrochloride
L-Tyrosine, 3-hydroxy-, methyl ester, hydrochloride (1:1)
Alanine, 3-(3,4-dihydroxyphenyl)-, methyl ester, hydrochloride, L-
L-Tyrosine, 3-hydroxy-, methyl ester, hydrochloride
Alanine, 3-(3,4-dihydroxyphenyl)-, methyl ester, hydrochloride
3,4-Dihydroxyphenyl-L-alanine methyl ester hydrochloride
Methyl L-3-(3,4-dihydroxyphenyl)alaninate hydrochloride
L-Dopa methyl ester hydrochloride
Levodopa methyl ester hydrochloride
ST 41769
L-DOPA Me ester hydrochloride
(S)-Dopa methyl ester hydrochloride
3-Hydroxy-L-tyrosine methyl ester hydrochloride
(S)-Methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride
Identifiers:
SMILES:
COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl
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
Key Properties
Melting Point
170-171 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 247.68 g/mol | CAS Common Chemistry |
| 247.67800000000003 g/mol | RDKit | |
| 247.061135608 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 60.71500000000003 | RDKit |
