Arhalofenate - ≥98% , CAS No.24136-23-0

CAS: 24136-23-0 Cat. No.: A1059857 Peso molecular: 415.79 Número EC: 689-413-0 PubChem CID: 12082259

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

AGONIST

Pureza

≥98%

Propiedades del producto

• ALogP: 4.3

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NCCOC(=O)C(C1=CC=C(C=C1)Cl)OC2=CC=CC(=C2)C(F)(F)F
• IUPAC Name: 2-acetamidoethyl (2R)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate
• InChIKey: BJBCSGQLZQGGIQ-QGZVFWFLSA-N
• INCHI: 1S/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)/t17-/m1/s1
• Isómeros SMILES: CC(=O)NCCOC(=O)[C@@H](C1=CC=C(C=C1)Cl)OC2=CC=CC(=C2)C(F)(F)F
• PubChem CID: 12082259
• Peso molecular: 415.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Trifluoromethylbenzenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Chlorobenzenes Aryl chlorides Acetamides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Alkyl fluorides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organochloride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Propiedades químicas y físicas

• Peso molecular: 415.800 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 415.08 Da
• Monoisotopic Mass: 415.08 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 524.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1