Binifibrate , CAS No.69047-39-8

CAS: 69047-39-8 Cat. No.: B1035489 Formula: C₂₅H₂₃ClN₂O₇ Molecular Weight: 498.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

CC(C)(C(=O)OC(COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2)OC3=CC=C(C=C3)Cl

IUPAC Name

[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate

InChIKey

BFYRHDVAEJIBON-UHFFFAOYSA-N

INCHI

1S/C25H23ClN2O7/c1-25(2,35-20-9-7-19(26)8-10-20)24(31)34-21(15-32-22(29)17-5-3-11-27-13-17)16-33-23(30)18-6-4-12-28-14-18/h3-14,21H,15-16H2,1-2H3

Molecular Weight

498.900

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Tricarboxylic acids and derivatives Pyridinecarboxylic acids Phenoxy compounds Phenol ethers Alkyl aryl ethers Chlorobenzenes Glycerolipids Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxyacetate - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Tricarboxylic acid or derivatives - Phenol ether - Phenoxy compound - Alkyl aryl ether - Chlorobenzene - Halobenzene - Glycerolipid - Pyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 498.900 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 13
• Exact Mass: 498.119 Da
• Monoisotopic Mass: 498.119 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 678.000
• 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: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 69047-39-8, the molecular formula is C25H23ClN2O7, and the molecular weight is 498.900 g/mol. InChIKey BFYRHDVAEJIBON-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.