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Molecule
Loxoprofen Sodium
CAS: 80382-23-6 · C15H18NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80382-23-6
- Molecular Formula
- C15H18NaO3
- Molecular Mass
- 269.30 g/mol
Identifiers
CAS Registry Number
80382-23-6
SMILES
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1.[Na]
InChI Key
IEPGDDWZDRJSIT-UHFFFAOYSA-N
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);
Names and Synonyms
- Loxoprofen Sodium Synonym
- Benzeneacetic acid, α-methyl-4-[(2-oxocyclopentyl)methyl]-, sodium salt (1:1) Synonym
- Benzeneacetic acid, α-methyl-4-[(2-oxocyclopentyl)methyl]-, sodium salt Synonym
- CS 600 (antiinflammatory) Synonym
- Loxoprofen sodium Synonym
- Sodium loxoprofen Synonym
- CS 600 Synonym
- Loxonin Synonym
- Sodium 2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionate Synonym
- Lobu Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.30 g/mol | CAS Common Chemistry |
| 269.29599999999994 g/mol | RDKit | |
| 269.296 g/mol | RDKit | |
| 270.304 g/mol | chempirical lib | |
| 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 |
| 2.4056 | RDKit | |
| Molar Refractivity | 74.29880000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 269.115363716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 269.30 g/mol. Edit any field — others recompute live.
