Ibuprofen sodium

Base Information

• Chemical Name: Ibuprofen sodium
• CAS No.: 31121-93-4
• Molecular Formula: C13H18 O2 . Na
• Molecular Weight: 228.267
• Hs Code.: 2916399090
• European Community (EC) Number: 250-477-6
• UNII: O0PJ4UZ01U
• DSSTox Substance ID: DTXSID4040501
• Nikkaji Number: J27.647B
• Wikidata: Q27285172
• NCI Thesaurus Code: C170048
• RXCUI: 1429044
• ChEMBL ID: CHEMBL1241153
• Mol file: 31121-93-4.mol

Synonyms:Ibuprofen sodium;31121-93-4;Ibuprofen sodium salt;Sodium ibuprofen;Sodium 2-(4-isobutylphenyl)propanoate;Sodium 2-(4-isobutylphenyl)propionate;Ibuprofen sodium anhydrous;p-Isobutylhydratropic acid sodium salt;sodium 2-[4-(2-methylpropyl)phenyl]propanoate;Ibuprofen (sodium);sodium;2-[4-(2-methylpropyl)phenyl]propanoate;EINECS 250-477-6;UNII-O0PJ4UZ01U;O0PJ4UZ01U;C13H17O2.Na;Hydratropic acid, p-isobutyl-, sodium salt;Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, sodium salt;IBUPROFENSODIUMSALT;Esprenit (TN);MFCD00133414;sodium ibuprofen salt;Ibuprofen, Sodium Salt;SCHEMBL139269;C13H18O2.Na;CHEMBL1241153;DTXSID4040501;C13-H17-O2.Na;PTTPUWGBPLLBKW-UHFFFAOYSA-M;SMSF0005424;HY-78131C;Sodium2-(4-isobutylphenyl)propanoate;AKOS015994627;CB08098;HS-0087;sodium 2-(4'-isobutylphenyl)propionate;5264-06-2;LS-76355;BIM-0005680.P001;CS-0031024;2-(p-isobutylphenyl)propionic acid sodium salt;D08059;W-110791;Q27285172;Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-, sodium salt;Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-, sodium salt (1:1);BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-,SODIUM SALT

Chemical Property of Ibuprofen sodium

Chemical Property:

• Appearance/Colour: white powder
• Melting Point: 110-112 °C
• Boiling Point: 319.6 °C at 760 mmHg
• Flash Point: 216.7 °C
• PSA: 40.13000
• Density: 1.029g/cm³
• LogP: 1.73850
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: H2O: 100 mg/mL, may be clear to slightly hazy
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 228.11262406
• Heavy Atom Count: 16
• Complexity: 208

Purity/Quality:

98% ^*data from raw suppliers

Ibuprofen sodium salt ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].[Na+]
• Recent ClinicalTrials: Gamma Scintigraphy Study to Investigate Tablet Disintegration in Healthy Volunteers.
• Recent EU Clinical Trials: STUDY OF EFFICACY AND SAFETY OF V0498 VERSUS PLACEBO IN ACUTE SORE THROAT PAIN

Technology Process of Ibuprofen sodium

There total 6 articles about Ibuprofen sodium which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.8%

ibuprofen (15687-27-1,58560-75-1) → sodium 2-(4-isobutylphenyl)propionate (31121-93-4)

Guidance literature:

With sodium hydroxide; In water; at 70 - 75 ℃; Product distribution / selectivity;

Reference yield: 84.4%

(S)-ibuprofen (51146-56-6,58560-75-1) → sodium 2-(4-isobutylphenyl)propionate (31121-93-4)

Guidance literature:

In water; acetone; toluene;

Reference yield: 83.0%

(+/-)-ibuprofen methyl ester (61566-34-5) → sodium 2-(4-isobutylphenyl)propionate (31121-93-4)

Guidance literature:

With 2-hydroxyethanethiol; sodium hydroxide; In d⁽⁴⁾-methanol; water; at 90 ℃; for 0.0166667h; under 10343.2 Torr; Concentration; Pressure;

DOI:10.1002/anie.201409093

upstream raw materials:

ibuprofen

(S)-ibuprofen

(+/-)-ibuprofen methyl ester

Downstream raw materials:

heptakis[2,3-O-propanoyl-6-O-2-(4-isobutylphenyl)propionoyl]cyclomaltoheptaose

2-(4-Isobutyl-phenyl)-propionic acid (benzoyl-ethoxycarbonylmethyl-amino)-methyl ester

Refernces

• 1、 Snead, David R.,Jamison, Timothy F.. "A three-minute synthesis and purification of ibuprofen: Pushing the limits of continuous-flow processing". . p. 983 - 987. Retrieved 2015.
• 2、 Kumari, Ranjana,Banerjee, Somesh,Roy, Partha,Nath, Mala. "Organotin(IV) complexes of NSAID, ibuprofen, X-ray structure of Ph3Sn(IBF), binding and cleavage interaction with DNA and in vitro cytotoxic studies of several organotin complexes of drugs". . . Retrieved 2020.