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L-Tyrosine, 3-Amino-, Dihydrochloride
CAS: 23279-22-3 | C9H14Cl2N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23279-22-3
Molecular Formula:
C9H14Cl2N2O3
Molecular Mass:
269.13 g/mol
Names and Synonyms:
L-Tyrosine, 3-Amino-, Dihydrochloride
L-Tyrosine, 3-amino-, dihydrochloride
Tyrosine, 3-amino-, dihydrochloride, L-
3-Amino-L-tyrosine dihydrochloride
Identifiers:
SMILES:
Cl.Cl.Nc1cc(C[C@H](N)C(=O)O)ccc1O
InChI:
InChI=1S/C9H12N2O3.2ClH/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;;/h1-3,7,12H,4,10-11H2,(H,13,14);2*1H/t7-;;/m0../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 | 269.13 g/mol | CAS Common Chemistry |
| 269.128 g/mol | RDKit | |
| 268.038147668 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C(N)CC1=CC=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O3.2ClH/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;;/h1-3,7,12H,4,10-11H2,(H,13,14);2*1H/t7-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PIFWBMTWCTUOOQ-KLXURFKVSA-N | CAS Common Chemistry |
| Name | L-Tyrosine, 3-amino-, dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.57000000000001 Ų | RDKit |
| LogP | 0.7723999999999998 | RDKit |
| Molar Refractivity | 66.33040000000001 | RDKit |
