Ibuprofen, Sodium Salt (HCID 5338317)

Names & identifiers

Preferred name: Ibuprofen, Sodium Salt
IUPAC: sodium 2-[4-(2-methylpropyl)phenyl]propanoate
English name: IBUPROFEN SODIUM SALT
Molecular formula: C13H17NaO2
Molecular weight: 228.26

Names & synonyms

Ibuprofen, Sodium SaltRefChem:5538631121-93-4Ibuprofen sodium saltSodium ibuprofenSodium 2-(4-isobutylphenyl)propanoateSodium 2-(4-isobutylphenyl)propionateIbuprofen sodium anhydrousEINECS 250-477-6p-Isobutylhydratropic acid sodium saltsodium 2-[4-(2-methylpropyl)phenyl]propanoateIbuprofen (sodium)

Show more names

ibuprofensodium(±)-Ibuprofen-d3, SodiuM Salt(±)-Ibuprofen-d3 (sodium salt)p-isobutylhydratropicacidsodiumsaltp-isobutyl-hydratropicacisodiumsalt

sodium;2-[4-(2-methylpropyl)phenyl]propanoateO0PJ4UZ01UHydratropic acid, p-isobutyl-, sodium saltBenzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, sodium saltMFCD00133414AKOS0159946272-(p-isobutylphenyl)propionic acid sodium saltC13H17NaO2

Database identifiers

CAS: 31121-93-4
PubChem CID: 5338317
DTXSID: DTXSID4040501
ChEMBL: CHEMBL1241153
UNII: O0PJ4UZ01U
EC Number: 250-477-6
Nikkaji: J27.647B

Properties

Computed structural properties

Topological polar surface area: 40.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 208

Physicochemical properties

Melting point: 110 · 110-112 °C
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
solubility: 2 O: · H2O: 100 mg/mL, may be clear to slightly hazy
form: Solid
color: White to Off-White
Water Solubility: 2 O: · H2O: 100mg/mL, clear to slightly hazy
Stability: Stable. Incompatible with strong oxidizing agents
Major Application: 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 · 31121-93-4
EWG's Food Scores: 1 · 1
FDA UNII: 0 PJ4UZ01U · O0PJ4UZ01U
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H302-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 6641000 · MU6641000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 1% (2 of 210) of reports.

Danger

H302 (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.

Hazard information

Other Safety InformationIMAP assessments - Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-, sodium salt: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (99%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: MU6641000
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H302-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 3 items

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.

Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.

A subclass of analgesic agents that typically do not bind to OPIOID RECEPTORS and are not addictive. Many non-narcotic analgesics are offered as NONPRESCRIPTION DRUGS.

Applications · 1 item

UsesIbuprofen ((±)-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].