Loxoprofen Sodium Salt Dihydrate - ≥98% , CAS No.226721-96-6

CAS: 226721-96-6 Cat. No.: L157772 Molecular Weight: 304.32 EC Number: 696-529-5

GRADE & PURITY ≥98%

Synonyms

AIDS001417 | Sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate--water (1/1/2) | DTXSID601001203 | Lorfenamin (TN) | SY116975 | AC-555 | BJA72196 | Lobu; Loxonin;CS 600 | BAZQYVYVKYOAGO-UHFFFAOYSA-M | sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]prop

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Describtion:

Loxoprofen sodium dihydrate is a non-steroidal, orally active anti-inflammatory agent that has analgesic and anti-pyretic properties. Loxoprofen sodium dihydrate exhibits antitumor activity which also can reduce atherosclerosis. Loxoprofen sodium dihydrate is a nonselective inhibitor of COX with IC 50 s of 6.5 and 13.5 μM for COX-1 and COX-2, respectively.

Specifications

Synonyms

AIDS001417 | Sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate--water (1/1/2) | DTXSID601001203 | Lorfenamin (TN) | SY116975 | AC-555 | BJA72196 | Lobu; Loxonin;CS 600 | BAZQYVYVKYOAGO-UHFFFAOYSA-M | sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]prop

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Cycloxygenase inhibitor (IC 50 values are 25 and 10 µM for COX-1 and COX-2 respectively). Non-steroidal anti-inflamatory drug (NSAID). Cell-permeable. Orally active.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200473
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200473
• Canonical Smiles: CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-].O.O.[Na+]
• IUPAC Name: sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate
• InChIKey: BAZQYVYVKYOAGO-UHFFFAOYSA-M
• INCHI: 1S/C15H18O3.Na.2H2O/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;;;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);;2*1H2/q;+1;;/p-1
• Isomeric SMILES: CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-].O.O.[Na+]
• RTECS: CY1678845
• Molecular Weight: 304.32
• Reaxy-Rn: 5699005
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5699005&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 Benzene and substituted derivatives Cyclic ketones Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Monocyclic benzene moiety - Benzenoid - Carboxylic acid salt - Ketone - Cyclic ketone - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Organic sodium salt - Hydrocarbon derivative - Organic salt - Organooxygen compound - 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: hydrate

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

Chemical and Physical Properties

• Solubility: Solubility：Methanol (Sparingly), Water (Slightly)
• Sensitivity: Moisture sensitive
• Melt Point(°C): 198°C(dec.)(lit.)
• Molecular Weight: 304.310 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 304.129 Da
• Monoisotopic Mass: 304.129 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 321.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

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