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D-Tyrosine, Ethyl Ester, Hydrochloride (1:1)
CAS: 23234-43-7 | C11H16ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23234-43-7
Molecular Formula:
C11H16ClNO3
Molecular Mass:
245.71 g/mol
Names and Synonyms:
D-Tyrosine, Ethyl Ester, Hydrochloride (1:1)
D-Tyrosine, ethyl ester, hydrochloride (1:1)
Tyrosine, ethyl ester, hydrochloride, D-
D-Tyrosine, ethyl ester, hydrochloride
Identifiers:
SMILES:
CCOC(=O)[C@H](N)Cc1ccc(O)cc1.Cl
InChI:
InChI=1S/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H/t10-;/m1./s1
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 | 245.71 g/mol | CAS Common Chemistry |
| 245.70600000000005 g/mol | RDKit | |
| 245.081871052 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C(N)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H/t10-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BQULAXAVRFIAHN-HNCPQSOCSA-N | CAS Common Chemistry |
| Name | D-Tyrosine, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 1.2468999999999997 | RDKit |
| Molar Refractivity | 63.66720000000003 | RDKit |
