HuagongsheHuagongshe Chemistry Print Report · For research reference only
Loxoprofen
IOXOPROFEN · 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid · 2-[4-(2-OXO-CYCLOPENTYLMETHYL)-PHENYL]-PROPIONIC ACID · A-METHYL-4-[(2-OXOCYCLOPENTYL)METHYL]BENZENEACETIC ACID · KOLOXO · LOXOPROFEN · Loxoprofene · Loxoprofeno
Identifiers & Physical Properties
| CAS No. | 68767-14-6 |
|---|---|
| Molecular formula | C15H18O3 |
| Average molar mass | 246.3 g/mol |
| Monoisotopic mass | 246.12559444 g/mol |
| SMILES | CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 |
| InChIKey | YMBXTVYHTMGZDW-UHFFFAOYSA-N |
| PubChem CID | 3965 |
| ChEMBL | CHEMBL19299 |
| ChEBI | CHEBI:76172 |
| EC No. | 807-110-5 |
| DTXSID | DTXSID1045164 |
Chemical & Physical Properties
| XLogP | 2.4 |
|---|---|
| Topological polar surface area | 54.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 4 |
| Heavy atoms | 18 |
| Formal charge | 0 |
| Complexity | 316 |
| Drugs | Pharmaceutical |
| Melting point | 108.5-111° |
| Boiling point | bp0.3 190-195° |
| Density | 1.182±0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Chloroform (Slightly), Methanol (Slightly) |
| Physical state | solid |
| pKa (acidity coefficient) | 4.39±0.10(Predicted) |
| Color | White to Off-White |
| Merck | 14,5589 |
| InChI | InChI=1S/C15H18O3/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) |
| InChIKey | YMBXTVYHTMGZDW-UHFFFAOYSA-N |
| SMILES | C(C1CCCC1=O)C1C=CC(C(C)C(=O)O)=CC=1 |
| CAS DataBase Reference | 68767-14-6(CAS DataBase Reference) |
| FDA UNII | 3583H0GZAP |
| UNSPSC Code | 12352200 |
| NACRES | NA.77 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Safety statements (S) | 22-24/25 |
| Water hazard class (WGK) | 3 |
| Customs code | 2918.99.3000 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | Not Classified |
|---|---|
| Hazard Classes and Categories | Not Classified |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)LoxoprofenDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Customs code | 2918.99.3000 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Safety statements (S) | 22-24/25 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
antiinflammatory, analgesic
Uses
Loxoprofen is a non-selective nonsteroidal anti-inflammatory drug (NSAID) that has been effective in reducing atherosclerosis in mice by reducing inflammation. Loxoprofen becomes active after metabolism in the body and inhibits the activation of cyclooxygenase.