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O-Methyl-D-Tyrosine
CAS: 39878-65-4 | C10H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39878-65-4
Molecular Formula:
C10H13NO3
Molecular Mass:
195.22 g/mol
Names and Synonyms:
O-Methyl-D-Tyrosine
D-Tyrosine, O-methyl-
O-Methyl-D-tyrosine
D-O-Methyltyrosine
D-4-Methoxyphenylalanine
(R)-2-Amino-3-(4-methoxyphenyl)propionic acid
(2R)-2-Amino-3-(4-methoxyphenyl)propanoic acid
Identifiers:
SMILES:
COc1ccc(C[C@@H](N)C(=O)O)cc1
InChI:
InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1
Key Properties
Melting Point
262-263 °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 | 195.22 g/mol | CAS Common Chemistry |
| 195.21800000000002 g/mol | RDKit | |
| 195.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GEYBMYRBIABFTA-SECBINFHSA-N | CAS Common Chemistry |
| Melting Point | 262-263 °C (decomp) | CAS Common Chemistry |
| Name | O-Methyl-D-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.6496 | RDKit |
| Molar Refractivity | 52.30920000000002 | RDKit |
