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Molecule
L-Lysine, Ethyl Ester, Hydrochloride (1:2)
CAS: 3844-53-9 · C8H20Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3844-53-9
- Molecular Formula
- C8H20Cl2N2O2
- Molecular Mass
- 247.17 g/mol
Identifiers
CAS Registry Number
3844-53-9
SMILES
CCOC(=O)[C@@H](N)CCCCN.Cl.Cl
InChI Key
DZIYAIZKJOHVQC-KLXURFKVSA-N
InChI
InChI=1S/C8H18N2O2.2ClH/c1-2-12-8(11)7(10)5-3-4-6-9;;/h7H,2-6,9-10H2,1H3;2*1H/t7-;;/m0../s1
Names and Synonyms
- L-Lysine, Ethyl Ester, Hydrochloride (1:2) Synonym
- L-Lysine, ethyl ester, hydrochloride (1:2) Synonym
- Lysine, ethyl ester, dihydrochloride, L- Synonym
- L-Lysine, ethyl ester, dihydrochloride Synonym
- Lysine ethyl ester dihydrochloride Synonym
- NSC 162742 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.17 g/mol | CAS Common Chemistry |
| 247.166 g/mol | RDKit | |
| 247.16 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)C(N)CCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O2.2ClH/c1-2-12-8(11)7(10)5-3-4-6-9;;/h7H,2-6,9-10H2,1H3;2*1H/t7-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DZIYAIZKJOHVQC-KLXURFKVSA-N | CAS Common Chemistry |
| Name | L-Lysine, ethyl ester, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.34 Ų | RDKit |
| LogP | 0.8493999999999995 | RDKit |
| 0.8494 | RDKit | |
| Molar Refractivity | 62.00980000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 246.09018324 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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20
0 ppm
| 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 = 247.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H20Cl2N2O2.
