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Molecule
Lysine, 5-Hydroxy-, Hydrochloride (1:1)
CAS: 13204-98-3 · C6H15ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13204-98-3
- Molecular Formula
- C6H15ClN2O3
- Molecular Mass
- 198.65 g/mol
Identifiers
CAS Registry Number
13204-98-3
SMILES
Cl.NCC(O)CCC(N)C(=O)O
InChI Key
MJXVOTKVFFAZQJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2O3.ClH/c7-3-4(9)1-2-5(8)6(10)11;/h4-5,9H,1-3,7-8H2,(H,10,11);1H
Names and Synonyms
- Lysine, 5-Hydroxy-, Hydrochloride (1:1) Systematic Name
- Lysine, 5-hydroxy-, hydrochloride (1:1) Synonym
- Lysine, 5-hydroxy-, monohydrochloride, DL- Synonym
- DL-Lysine, 5-hydroxy-, monohydrochloride Synonym
- Lysine, 5-hydroxy-, monohydrochloride Synonym
- 5-Hydroxy-DL-lysine hydrochloride Synonym
- NSC 206302 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.65 g/mol | CAS Common Chemistry |
| 198.647 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)CCC(O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2O3.ClH/c7-3-4(9)1-2-5(8)6(10)11;/h4-5,9H,1-3,7-8H2,(H,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=MJXVOTKVFFAZQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lysine, 5-hydroxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 109.57000000000001 Ų | RDKit |
| 109.57 Ų | RDKit | |
| LogP | -1.0800999999999994 | RDKit |
| -1.0801 | RDKit | |
| Molar Refractivity | 47.15440000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 198.07712002 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 = 198.65 g/mol. Edit any field — others recompute live.
