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Molecule
Ibuprofen Lysine
CAS: 57469-77-9 · C19H32N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57469-77-9
- Molecular Formula
- C19H32N2O4
- Molecular Mass
- 352.48 g/mol
Identifiers
CAS Registry Number
57469-77-9
SMILES
CC(C)Cc1ccc(C(C)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O
InChI Key
IHHXIUAEPKVVII-ZSCHJXSPSA-N
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
Names and Synonyms
- Ibuprofen Lysine Common Name
- L-Lysine, α-methyl-4-(2-methylpropyl)benzeneacetate (1:1) Synonym
- L-Lysine, mono[α-methyl-4-(2-methylpropyl)benzeneacetate] Synonym
- Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, compd. with L-lysine (1:1) Synonym
- Lysine 2-(p-isobutylphenyl)propionate Synonym
- Solufenum Synonym
- Saren Synonym
- Soluphene Synonym
- Ibuprofen lysinate Synonym
- Lisiprofen Synonym
- Imbun Synonym
- Imbun 500 Synonym
- Ibuprofen lysine salt Synonym
- Arfen Synonym
- Ibuprofen lysine Synonym
- Dolormin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.48 g/mol | CAS Common Chemistry |
| 352.4750000000001 g/mol | RDKit | |
| 352.475 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 352.236207504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 352.48 g/mol. Edit any field — others recompute live.
