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Molecule
Lysine Clonixinate
CAS: 55837-30-4 · C19H25ClN4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55837-30-4
- Molecular Formula
- C19H25ClN4O4
- Molecular Mass
- 408.89 g/mol
Identifiers
CAS Registry Number
55837-30-4
SMILES
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O.NCCCC[C@H](N)C(=O)O
InChI Key
CVNFYQCHAWFYQI-ZSCHJXSPSA-N
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
Names and Synonyms
- Lysine Clonixinate Synonym
- L-Lysine, 2-[(3-chloro-2-methylphenyl)amino]-3-pyridinecarboxylate (1:1) Synonym
- L-Lysine, mono[2-[(3-chloro-2-methylphenyl)amino]-3-pyridinecarboxylate] Synonym
- 3-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]-, compd. with L-lysine (1:1) Synonym
- L 104 Synonym
- Lysine clonixinate Synonym
- Dorixina Synonym
- Clonix Synonym
- Clonixin lysine salt Synonym
- Dolagial Synonym
- Deltar Synonym
- L 104 (pharmaceutical) Synonym
- Clonixin lysinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.89 g/mol | CAS Common Chemistry |
| 408.88600000000025 g/mol | RDKit | |
| 408.886 g/mol | RDKit | |
| 408.883 g/mol | chempirical lib | |
| 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 |
| 151.56 Ų | RDKit | |
| 151.03 Ų | chempirical lib | |
| LogP | 3.0125200000000003 | RDKit |
| 3.0125 | RDKit | |
| Molar Refractivity | 109.18460000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 408.15643296 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
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40
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.
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MW = 408.89 g/mol. Edit any field — others recompute live.
