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Molecule
3-O-Methyldopa
CAS: 7636-26-2 · C10H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7636-26-2
- Molecular Formula
- C10H13NO4
- Molecular Mass
- 211.22 g/mol
Identifiers
CAS Registry Number
7636-26-2
SMILES
COc1cc(CC(N)C(=O)O)ccc1O
InChI Key
PFDUUKDQEHURQC-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-O-Methyldopa Synonym
- Tyrosine, 3-methoxy- Synonym
- Alanine, 3-(4-hydroxy-3-methoxyphenyl)- Synonym
- 3-Methoxytyrosine Synonym
- 3-Methoxy-4-hydroxyphenylalanine Synonym
- 3-(4-Hydroxy-3-methoxyphenyl)alanine Synonym
- 4-Hydroxy-3-methoxyphenylalanine Synonym
- DL-3-Methoxy-4-hydroxyphenylalanine Synonym
- 3-Methoxy-dl-tyrosine Synonym
- DL-3-O-Methyldopa Synonym
- DL-3-Methoxytyrosine Synonym
- NSC 122476 Synonym
- 2-Amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid Synonym
- 3-Methoxy-D,L-tyrosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.22 g/mol | CAS Common Chemistry |
| 211.217 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 |
| 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 |
| 0.3552 | RDKit | |
| Molar Refractivity | 53.97400000000002 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
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1
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200 ppm
180
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| 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.
External Resources
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MW = 211.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO4.
