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Molecule
L-Lysine, Methyl Ester, Hydrochloride (1:2)
CAS: 26348-70-9 · C7H18Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26348-70-9
- Molecular Formula
- C7H18Cl2N2O2
- Molecular Mass
- 233.14 g/mol
Identifiers
CAS Registry Number
26348-70-9
SMILES
COC(=O)[C@@H](N)CCCCN.Cl.Cl
InChI Key
SXZCBVCQHOJXDR-ILKKLZGPSA-N
InChI
InChI=1S/C7H16N2O2.2ClH/c1-11-7(10)6(9)4-2-3-5-8;;/h6H,2-5,8-9H2,1H3;2*1H/t6-;;/m0../s1
Names and Synonyms
- L-Lysine, Methyl Ester, Hydrochloride (1:2) Synonym
- L-Lysine, methyl ester, hydrochloride (1:2) Synonym
- Lysine, methyl ester, dihydrochloride, L- Synonym
- L-Lysine, methyl ester, dihydrochloride Synonym
- Methyl L-lysinate dihydrochloride Synonym
- Lysine methyl ester dihydrochloride Synonym
- NSC 83256 Synonym
- L-Lysine dihydrochloride methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.14 g/mol | CAS Common Chemistry |
| 233.139 g/mol | RDKit | |
| 233.133 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N2O2.2ClH/c1-11-7(10)6(9)4-2-3-5-8;;/h6H,2-5,8-9H2,1H3;2*1H/t6-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SXZCBVCQHOJXDR-ILKKLZGPSA-N | CAS Common Chemistry |
| Melting Point | 211-212 °C @ Solvent: Methanol, Diethyl ether | CAS Common Chemistry |
| Name | L-Lysine, methyl ester, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.34 Ų | RDKit |
| LogP | 0.4592999999999992 | RDKit |
| 0.4593 | RDKit | |
| Molar Refractivity | 57.39280000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 232.074533176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 233.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H18Cl2N2O2.
