Back to Search
Lysine Clonixinate
CAS: 55837-30-4 | C19H25ClN4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55837-30-4
Molecular Formula:
C19H25ClN4O4
Molecular Mass:
408.89 g/mol
Names and Synonyms:
Lysine Clonixinate
L-Lysine, 2-[(3-chloro-2-methylphenyl)amino]-3-pyridinecarboxylate (1:1)
L-Lysine, mono[2-[(3-chloro-2-methylphenyl)amino]-3-pyridinecarboxylate]
3-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]-, compd. with L-lysine (1:1)
L 104
Lysine clonixinate
Dorixina
Clonix
Clonixin lysine salt
Dolagial
Deltar
L 104 (pharmaceutical)
Clonixin lysinate
Identifiers:
SMILES:
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O.NCCCC[C@H](N)C(=O)O
InChI:
InChI=1S/C13H11ClN2O2.C6H14N2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12;7-4-2-1-3-5(8)6(9)10/h2-7H,1H3,(H,15,16)(H,17,18);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
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 | 408.89 g/mol | CAS Common Chemistry |
| 408.88600000000025 g/mol | RDKit | |
| 408.15643296 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CN=C1NC=2C=CC=C(Cl)C2C.O=C(O)C(N)CCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C13H11ClN2O2.C6H14N2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12;7-4-2-1-3-5(8)6(9)10/h2-7H,1H3,(H,15,16)(H,17,18);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CVNFYQCHAWFYQI-ZSCHJXSPSA-N | CAS Common Chemistry |
| Name | Lysine clonixinate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 151.55999999999997 Ų | RDKit |
| LogP | 3.0125200000000003 | RDKit |
| Molar Refractivity | 109.18460000000006 | RDKit |
