Fenoprofen calcium hydrate - ≥98% , Cyclooxygenase inhibitor, CAS No.71720-56-4, Cyclooxygenase inhibitor

CAS: 71720-56-4 Cat. No.: F129374 Molecular Weight: 242.27 EC Number: 672-650-9

GRADE & PURITY ≥98%

Synonyms

(+-)-alpha-Methyl-3-phenoxybenzeneacetic acid calcium salt dihydrate | calcium 2-(3-phenoxyphenyl)propionate dihydrate | FENOPROFEN CALCIUM [ORANGE BOOK] | DTXCID00820422 | Fenoprofen calcium | Tox21_110785_1 | 0X2CW1QABJ | Fepron | Feprona | calcium alph

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(+-)-alpha-Methyl-3-phenoxybenzeneacetic acid calcium salt dihydrate | calcium 2-(3-phenoxyphenyl)propionate dihydrate | FENOPROFEN CALCIUM [ORANGE BOOK] | DTXCID00820422 | Fenoprofen calcium | Tox21_110785_1 | 0X2CW1QABJ | Fepron | Feprona | calcium alph

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Action Type

INHIBITOR

Mechanism of action

Cyclooxygenase inhibitor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].O.O.[Ca+2]
• IUPAC Name: calcium;2-(3-phenoxyphenyl)propanoate;dihydrate
• InChIKey: LZPBLUATTGKZBH-UHFFFAOYSA-L
• INCHI: 1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2
• Isomeric SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].O.O.[Ca+2]
• RTECS: CY1678900
• Molecular Weight: 242.27
• Reaxy-Rn: 7614244
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7614244&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpropanoic acids Diarylethers Phenoxy compounds Phenol ethers Carboxylic acid salts Organic calcium salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Diphenylether - Diaryl ether - 2-phenylpropanoic-acid - Phenoxy compound - Phenol ether - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Organic calcium salt - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

Associated Targets(Human)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 48 mg/mL (198.12 mM);Water <1 mg/mL (<1 mM);Ethanol 18 mg/mL (74.29 mM)
• Sensitivity: Moisture sensitive
• Molecular Weight: 558.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 558.157 Da
• Monoisotopic Mass: 558.157 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 265.000
• 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: 5

XLogP3

References

1. Xiuxiu Yang, Zhongqiang Yang.  (2021)  Simple and Rapid Detection of Ibuprofen─A Typical Pharmaceuticals and Personal Care Products─by a Liquid Crystal Aptasensor.  LANGMUIR,      [PMID:34955019] [10.1021/acs.langmuir.1c02480]