HuagongsheHuagongshe Chemistry Print Report · For research reference only
Ibuprofen, Sodium Salt
ibuprofensodium · Einecs 250-477-6 · Sodium ibuprofen · IBUPROFEN SODIUM SALT · (±)-Ibuprofen-d3, SodiuM Salt · (±)-Ibuprofen-d3 (sodium salt) · p-isobutylhydratropicacidsodiumsalt · p-isobutyl-hydratropicacisodiumsalt
Identifiers & Physical Properties
| CAS No. | 31121-93-4 |
|---|---|
| Molecular formula | C13H17NaO2 |
| Average molar mass | 228.26 g/mol |
| Monoisotopic mass | 228.11262406 g/mol |
| SMILES | CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.[Na+] |
| InChIKey | PTTPUWGBPLLBKW-UHFFFAOYSA-M |
| PubChem CID | 5338317 |
| ChEMBL | CHEMBL1241153 |
| EC No. | 250-477-6 |
| DTXSID | DTXSID4040501 |
Chemical & Physical Properties
| Topological polar surface area | 40.1 |
|---|---|
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 4 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 208 |
| Melting point | 110-112 °C |
| Storage conditions | Hygroscopic, -20°C Freezer, Under inert atmosphere |
| Solubility | H2O: 100 mg/mL, may be clear to slightly hazyH2O: 100mg/mL, clear to slightly hazy |
| Physical state | Solid |
| Color | White to Off-White |
| Stability | Stable. Incompatible with strong oxidizing agents |
| Major applications | forensics and toxicologypharmaceutical (small molecule) |
| InChI | 1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/q+1/p-1 |
| InChIKey | PTTPUWGBPLLBKW-UHFFFAOYSA-M |
| SMILES | [Na+].CC(C)Cc1ccc(cc1)C(C)C([O-])=O |
| CAS DataBase Reference | 31121-93-4 |
| EWG's Food Scores | 1 |
| FDA UNII | O0PJ4UZ01U |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H319-H302-H335 |
| GHS precautionary statements | P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Safety statements (S) | 22-24/25 |
| Water hazard class (WGK) | 3 |
| RTECS number | MU6641000 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 1% (2 of 210) of reports.DangerH302 (99%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 210 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Other safety information | IMAP assessments - Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-, sodium salt: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (99%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| RTECS number | MU6641000 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Safety statements (S) | 22-24/25 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H319-H302-H335 |
| GHS precautionary statements | P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P |
Applications & Uses
Uses
Ibuprofen ((±)-Ibuprofen) sodium is an orally active, selective COX-1 inhibitor with an IC50 value of 13 μM. Ibuprofen sodium inhibits cell proliferation, angiogenesis, and induces cell apoptosis. Ibuprofen sodium is a nonsteroidal anti-inflammatory agent and a nitric oxide (NO) donor. Ibuprofen sodium can be used in the research of pain, swelling, inflammation, infection, immunology, cancers[1][2][5][8].