Name: Ibuprofen lysinate
SKU: 57469-76-8

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Basic Information

Molecular Structure:
CAS No.:	57469-76-8
Name:	Ibuprofen lysinate
Article Data:	1

Formula:	C₁₃H₁₈O₂^.C₆H₁₄N₂O₂
Molecular Weight:	352.474
Synonyms:	2-(4-Isobutylphenyl)propionic acid lysinate;
Boiling Point:	549.7 °C at 760 mmHg
Flash Point:	286.2 °C
PSA:	126.64000
LogP:	4.00110

Synthetic route

: 70-54-2, 923-27-3, 6899-06-5, 60103-30-2, 60132-27-6, 56-87-1
2,6-diaminocaproic acid

: 15687-27-1
ibuprofen

: 57469-76-8
lysine p-isobutylphenylpropionate

Conditions

Conditions	Yield
In ethanol at 25℃; for 0.166667h; Temperature;

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Specification

The CAS register number of Ibuprofen lysinate is 57469-76-8. It also can be called as 2-(4-Isobutylphenyl)propionic acid lysinate and the systematic name about this chemical is 2,6-diaminohexanoate; 2-(4-isobutylphenyl)propanoic acid.

Physical properties about Ibuprofen lysinate are: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2; (6)ACD/KOC (pH 7.4): 2; (7)#H bond acceptors: 6; (8)#H bond donors: 6; (9)#Freely Rotating Bonds: 11; (10)Polar Surface Area: 129.47Å²; (11)Flash Point: 286.2 °C; (12)Enthalpy of Vaporization: 87.29 kJ/mol; (13)Boiling Point: 549.7 °C at 760 mmHg; (14)Vapour Pressure: 6.47E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)Cc1ccc(cc1)C(C)C(O)=O.NCCCCC(N)C([O-])=O
(2)InChI: InChI=1/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)/p-1
(3)InChIKey: IHHXIUAEPKVVII-REWHXWOFAX
(4)Std. 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)/p-1
(5)Std. InChIKey: IHHXIUAEPKVVII-UHFFFAOYSA-M