Pemafibrate racemate , CAS No.848258-31-1

CAS: 848258-31-1 Cat. No.: P1257550 Molecular Weight: 490.5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CCC(C(=O)O)OC1=CC=CC(=C1)CN(CCCOC2=CC=C(C=C2)OC)C3=NC4=CC=CC=C4O3
• IUPAC Name: 2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
• InChIKey: ZHKNLJLMDFQVHJ-UHFFFAOYSA-N
• INCHI: 1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)
• Molecular Weight: 490.5

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: Benzoxazoles Phenoxy compounds Anisoles Benzylamines Methoxybenzenes Dialkylarylamines Alkyl aryl ethers Oxazoles Heteroaromatic compounds Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Oxacyclic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxyacetate - Benzoxazole - Phenoxy compound - Anisole - Benzylamine - Methoxybenzene - Dialkylarylamine - Phenol ether - Alkyl aryl ether - Azole - Heteroaromatic compound - Oxazole - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Amine - Carbonyl group - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic 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: 490.500 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 13
• Exact Mass: 490.21 Da
• Monoisotopic Mass: 490.21 Da
• Topological Polar Surface Area: 94.300 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 658.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1