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Nε-Formyl-L-Lysine
CAS: 1190-48-3 | C7H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1190-48-3
Molecular Formula:
C7H14N2O3
Molecular Mass:
174.20 g/mol
Names and Synonyms:
Nε-Formyl-L-Lysine
L-Lysine, N6-formyl-
Lysine, N6-formyl-, L-
Lysine, N6-formyl-
N6-Formyl-L-lysine
Nε-Formyllysine
Nε-Formyl-L-lysine
Formetol
NSC 334317
Identifiers:
SMILES:
N[C@@H](CCCCN=CO)C(=O)O
InChI:
InChI=1S/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/t6-/m0/s1
Key Properties
Melting Point
214-215 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.20000000000002 g/mol | RDKit | |
| 174.100442308 g/mol | RDKit | |
| Canonical SMILES | O=CNCCCCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KLPJXDPPMSJWKI-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 214-215 °C | CAS Common Chemistry |
| Name | Nε-Formyl-L-lysine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| LogP | 0.15489999999999948 | RDKit |
| Molar Refractivity | 45.45000000000002 | RDKit |
