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Ibuprofen Lysine
CAS: 57469-77-9 | C19H32N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57469-77-9
Molecular Formula:
C19H32N2O4
Molecular Mass:
352.48 g/mol
Names and Synonyms:
Ibuprofen Lysine
L-Lysine, α-methyl-4-(2-methylpropyl)benzeneacetate (1:1)
L-Lysine, mono[α-methyl-4-(2-methylpropyl)benzeneacetate]
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, compd. with L-lysine (1:1)
Lysine 2-(p-isobutylphenyl)propionate
Solufenum
Saren
Soluphene
Ibuprofen lysinate
Lisiprofen
Imbun
Imbun 500
Ibuprofen lysine salt
Arfen
Ibuprofen lysine
Dolormin
Identifiers:
SMILES:
CC(C)Cc1ccc(C(C)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.48 g/mol | CAS Common Chemistry |
| 352.4750000000001 g/mol | RDKit | |
| 352.236207504 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCCCN.O=C(O)C(C1=CC=C(C=C1)CC(C)C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=IHHXIUAEPKVVII-ZSCHJXSPSA-N | CAS Common Chemistry |
| Name | Ibuprofen lysine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | 2.6005 | RDKit |
| Molar Refractivity | 99.55140000000007 | RDKit |
