Ibuprofen sodium salt - Moligand™, ≥98% , CAS No.31121-93-4

CAS: 31121-93-4 Cat. No.: I332025 Molecular Weight: 228.26 EC Number: 250-477-6

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-(p-isobutylphenyl)propionic acid sodium salt | Bio2_000870 | Hydratropic acid, p-isobutyl-, sodium salt | W-110791 | Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, sodium salt | CHEBI:52768 | EINECS 250-477-6 | AKOS015994627 | AKOS005605558 | Ibu

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Ibuprofen belongs to the class of non-steroidal anti-inflammatory drugs, widely used for the treatment of mild to moderate pain and several forms of arthritis.

Specifications

Synonyms

2-(p-isobutylphenyl)propionic acid sodium salt | Bio2_000870 | Hydratropic acid, p-isobutyl-, sodium salt | W-110791 | Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, sodium salt | CHEBI:52768 | EINECS 250-477-6 | AKOS015994627 | AKOS005605558 | Ibu

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Cyclooxygenase (COX) inhibitor that has greater activity against COX-1 than against COX-2.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].[Na+]
• IUPAC Name: sodium;2-[4-(2-methylpropyl)phenyl]propanoate
• InChIKey: PTTPUWGBPLLBKW-UHFFFAOYSA-M
• 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
• Isomeric SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].[Na+]
• Alternate CAS: 15687-27-1
• Molecular Weight: 228.26
• Reaxy-Rn: 6579996
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6579996&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - P-cymene - Aromatic monoterpenoid - Monoterpenoid - Monocyclic monoterpenoid - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Carboxylic acid salt - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Organooxygen compound - Organic salt - Organic sodium salt - Carbonyl group - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 228.260 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 228.113 Da
• Monoisotopic Mass: 228.113 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 208.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Fan Xiaocheng, Wang Ting, Miao Wenkai.  (2018)  The preparation of pH-sensitive hydrogel based on host-guest and electrostatic interactions and its drug release studies in vitro.  JOURNAL OF POLYMER RESEARCH,  25  (10): (1-10).  [PMID:] [10.1007/s10965-018-1608-1]