Natrium-2-(4-isobutylphenyl)propionat

Ibuprofen, Sodium Salt

HCID 5338317CAS 31121-93-4

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Grundinformationen

Standard-SMILES: CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.[Na+]
InChIKey: PTTPUWGBPLLBKW-UHFFFAOYSA-M
Summenformel: C13H17NaO2
Durchschnittliche Molmasse: 228,26 g/mol
Monoisotopische Masse: 228,11262406

Namen und Bezeichner

Bevorzugter Name: Ibuprofen, Sodium Salt
IUPAC: sodium 2-[4-(2-methylpropyl)phenyl]propanoate
Lokaler Name: Natrium-2-(4-isobutylphenyl)propionat
Englischer Name: IBUPROFEN SODIUM SALT
Summenformel: C13H17NaO2
Molmasse: 228.26

Namen und Synonyme

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)

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 16
Formalladung: 0
Komplexität: 208

Physikochemische Eigenschaften

Schmelzpunkt: 110 · 110-112 °C
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
Löslichkeit: 2 O: · H2O: 100 mg/mL, may be clear to slightly hazy
Aggregatzustand: Solid
Farbe: White to Off-White
Wasserlöslichkeit: 2 O: · H2O: 100mg/mL, clear to slightly hazy
Stabilität: 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 Datenbank: 31121 · 31121-93-4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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

Hazard Classes and CategoriesAcute Tox. 4 (99%)

Sicherheitsdaten

wgk: 3
RTECS-Nr.: MU6641000
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 3 Einträge

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.