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Molecule
L-Lysine, Hydrate (1:1)
CAS: 39665-12-8 · C6H16N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39665-12-8
- Molecular Formula
- C6H16N2O3
- Molecular Mass
- 164.21 g/mol
Identifiers
CAS Registry Number
39665-12-8
SMILES
NCCCC[C@H](N)C(=O)O.O
InChI Key
HZRUTVAFDWTKGD-JEDNCBNOSA-N
InChI
InChI=1S/C6H14N2O2.H2O/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H2/t5-;/m0./s1
Names and Synonyms
- L-Lysine, Hydrate (1:1) Synonym
- L-Lysine, hydrate (1:1) Synonym
- L-Lysine, monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.21 g/mol | CAS Common Chemistry |
| 164.20499999999998 g/mol | RDKit | |
| 164.205 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCCCN.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2O2.H2O/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H2/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HZRUTVAFDWTKGD-JEDNCBNOSA-N | CAS Common Chemistry |
| Name | L-Lysine, hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 120.84 Ų | RDKit |
| LogP | -1.297399999999999 | RDKit |
| -1.2974 | RDKit | |
| Molar Refractivity | 42.1304 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 164.116092372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 164.21 g/mol. Edit any field — others recompute live.
