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Molecule
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
Identifiers
CAS Registry Number
23279-22-3
SMILES
Cl.Cl.Nc1cc(C[C@H](N)C(=O)O)ccc1O
InChI Key
PIFWBMTWCTUOOQ-KLXURFKVSA-N
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
Names and Synonyms
- L-Tyrosine, 3-Amino-, Dihydrochloride Systematic Name
- L-Tyrosine, 3-amino-, dihydrochloride Synonym
- Tyrosine, 3-amino-, dihydrochloride, L- Synonym
- 3-Amino-L-tyrosine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.13 g/mol | CAS Common Chemistry |
| 269.128 g/mol | RDKit | |
| 269.122 g/mol | chempirical lib | |
| 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 |
| 109.57 Ų | RDKit | |
| LogP | 0.7723999999999998 | RDKit |
| 0.7724 | RDKit | |
| Molar Refractivity | 66.33040000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 268.038147668 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 269.13 g/mol. Edit any field — others recompute live.
