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| CAS No.: | 57469-76-8 |
|---|---|
| Name: | Ibuprofen lysinate |
| Molecular Structure: | |
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| 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 |
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- 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 | 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