Choline Fenofibrate , Peroxisome proliferator-activated receptor alpha agonist, CAS No.856676-23-8, Peroxisome proliferator-activated receptor alpha agonist

CAS: 856676-23-8 Cat. No.: C345250 分子式: C₂₂H₂₉ClNO₅ 分子量: 421.91 EC番号: 629-768-0 PubChem CID: 11350701

Synonyms

A863484 | FT-0665026 | Q27259379 | CHOLINE FENOFIBRATE [WHO-DD] | cholini fenofibratum | 2-Hydroxy-N,N,N-trimethylethanaminium 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate | Choline fenofibrate (USAN/INN) | CHOLINE FENOFIBRATE (USP-RS) | CHOLINE FENO

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Choline Fenofibrate is a choline salt of fenofibric acid used to lower low-density lipoproteins and very low-density lipoproteins while increasing high density lipoproteins. The structure of fenofibric acid contains a carboxylic acid moiety instead of an ester moiety which is an important role in the formation of a rare acid to ketone hydrogen-bond-type packing interaction. In addition, the lack of an isopropyl group in fenofibric acid aligns the carboxyl group with the ketone carbonyl group which is beneficial for distinguishing between the acid and fenofibrate in molecular recognition.

Specifications

同義語

A863484 | FT-0665026 | Q27259379 | CHOLINE FENOFIBRATE [WHO-DD] | cholini fenofibratum | 2-Hydroxy-N,N,N-trimethylethanaminium 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate | Choline fenofibrate (USAN/INN) | CHOLINE FENOFIBRATE (USP-RS) | CHOLINE FENO

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

AGONIST

作用メカニズム

Peroxisome proliferator-activated receptor alpha agonist

名前と識別子

• パブケム・シド: 504766324
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504766324
• カノニカル・スマイル: CC(C)(C(=O)[O-])OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl.C[N+](C)(C)CCO
• IUPAC Name: 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium
• InChIKey: JWAZHODZSADEHB-UHFFFAOYSA-M
• INCHI: 1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1/p-1
• 異性体SMILES: CC(C)(C(=O)[O-])OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl.C[N+](C)(C)CCO
• PubChem CID: 11350701
• 分子量: 421.91

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Phenoxyacetic acid derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Cholines Aryl chlorides Tetraalkylammonium salts 1,2-aminoalcohols Carboxylic acid salts Carboxylic acids Monocarboxylic acids and derivatives Primary alcohols Organic oxides Organochlorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Phenoxyacetate - Phenoxy compound - Benzoyl - Aryl ketone - Phenol ether - Alkyl aryl ether - Chlorobenzene - Choline - Halobenzene - Aryl chloride - Aryl halide - Tetraalkylammonium salt - Quaternary ammonium salt - Ketone - 1,2-aminoalcohol - Carboxylic acid salt - Alkanolamine - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Carboxylic acid - Organonitrogen compound - Organochloride - Alcohol - Primary alcohol - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Organohalogen compound - Organic cation - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

化学的性質と物理的性質

• 感度: Moisture sensitive
• 沸点（°C）: 486.5° C at 760 mmHg
• 融点（°C）: 210-212° C
• 分子量: 421.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 421.166 Da
• Monoisotopic Mass: 421.166 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 446.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

XLogP3