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Loxoprofen Sodium
CAS: 80382-23-6 | C15H18NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80382-23-6
Molecular Formula:
C15H18NaO3
Molecular Mass:
269.30 g/mol
Names and Synonyms:
Loxoprofen Sodium
Benzeneacetic acid, α-methyl-4-[(2-oxocyclopentyl)methyl]-, sodium salt (1:1)
Benzeneacetic acid, α-methyl-4-[(2-oxocyclopentyl)methyl]-, sodium salt
CS 600 (antiinflammatory)
Loxoprofen sodium
Sodium loxoprofen
CS 600
Loxonin
Sodium 2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionate
Lobu
Identifiers:
SMILES:
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.[Na]
InChI:
InChI=1S/C15H18O3.Na/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 | 269.30 g/mol | CAS Common Chemistry |
| 269.29599999999994 g/mol | RDKit | |
| 269.115363716 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C(C1=CC=C(C=C1)CC2C(=O)CCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18O3.Na/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18); | CAS Common Chemistry |
| InChI Key | InChIKey=IEPGDDWZDRJSIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Loxoprofen sodium | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.4056000000000006 | RDKit |
| Molar Refractivity | 74.29880000000003 | RDKit |
