Back to Search
D-Tyrosine, Methyl Ester, Hydrochloride
CAS: 3728-20-9 | C10H14ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3728-20-9
Molecular Formula:
C10H14ClNO3
Molecular Mass:
231.68 g/mol
Names and Synonyms:
D-Tyrosine, Methyl Ester, Hydrochloride
D-Tyrosine, methyl ester, hydrochloride (1:1)
Tyrosine, methyl ester, hydrochloride, D-
D-Tyrosine, methyl ester, hydrochloride
Methyl D-tyrosinate hydrochloride
Identifiers:
SMILES:
COC(=O)[C@H](N)Cc1ccc(O)cc1.Cl
InChI:
InChI=1S/C10H13NO3.ClH/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m1./s1
Key Properties
Melting Point
177-179 °C
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 | 231.68 g/mol | CAS Common Chemistry |
| 231.67900000000003 g/mol | RDKit | |
| 231.066220988 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(N)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO3.ClH/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VXYFARNRGZWHTJ-SBSPUUFOSA-N | CAS Common Chemistry |
| Melting Point | 177-179 °C | CAS Common Chemistry |
| Name | D-Tyrosine, methyl ester, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.8567999999999993 | RDKit |
| Molar Refractivity | 59.05020000000003 | RDKit |
