Ibuprofen lysine (57469-77-9)

The Ibuprofen lysine, with the CAS registry number 57469-77-9, is also known as p-Isobutylphenyl-2-propionate lysine. Its EINECS number is 260-751-7. This chemical's molecular formula is C₁₃H₁₈O₂.C₆H₁₄N₂O₂ and molecular weight is 334.45. Its IUPAC name is called (2S)-2,6-diaminohexanoic acid; 2-[4-(2-methylpropyl)phenyl]propanoic acid. This chemical's classification codes are Anti-inflammatory [prostaglandin synthetase inhibitor] and Drug / Therapeutic Agent.

Physical properties of Ibuprofen lysine: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 0.8; (5)ACD/BCF (pH 5.5): 29.98; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 190.44; (8)ACD/KOC (pH 7.4): 3.03; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Flash Point: 216.7 °C; (13)Enthalpy of Vaporization: 59.25 kJ/mol; (14)Boiling Point: 319.6 °C at 760 mmHg; (15)Vapour Pressure: 0.000139 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C(CCN)CC(C(=O)O)N
(2)Isomeric SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C(CCN)C[C@@H](C(=O)O)N
(3)InChI: InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
(4)InChIKey: IHHXIUAEPKVVII-ZSCHJXSPSA-N

The toxicity data is as follows: