(2S)-2,6-diaminohexanoic acid; 2-[(3-chloro-2-methylphenyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 172455
• Molecular Formular: C19H25ClN4O4
• Molecular Mass: 408.8792
• Monoisotopic Mass: 408.15643298
• SMILES: c1cc(c(c(c1)Nc1ncccc1C(=O)O)C)Cl.[C@@H](CCCCN)(N)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1Nc1cccc(c1C)Cl.NCCCC[C@@H](C(=O)O)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
• InChIKey: CVNFYQCHAWFYQI-ZSCHJXSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diaminohexanoic acid; 2-[(3-chloro-2-methylphenyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: L-lysine; deltar
• Synonyms: L 104; Lysine Clonixinate; L-Lysine Clonixinate; L-Lysine 2-[(3-Chloro-2-methylphenyl)amino]-3-pyridinecarboxylate; L-Lysine Mono[2-[(3-chloro-2-methylphenyl)amino]-3-pyridinecarboxylate]; Clonix; Clonixin lysinate; Clonixin Lysine Salt; Deltar; Dolagial; Dorixina

Database IDs

• CAS Number: 55837-30-4
• PubChem SID: 164228365
• PubChem CID: 3080836

CALCULATED PROPERTIES

• Acid pKa: 1.8812045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0807536
• LogD (pH = 7.4): 1.71041
• Log P: 3.3606887
• Molar Refractivity: 69.803 cm^3
• Polarizability: 26.146997 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 208-214°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - L488530

L-Lysine Clonixinate is a non-morphinic andalgesic.

REFERENCES

• Krymchantowski, A., et al.: Curr. Ther. Res., 64, 505 (2003)
• Di Girolamo, G., et al.: Brit. J. Pharmacol., 141, 1234 (2003)