Halauxifen , CAS No.943832-60-8

CAS: 943832-60-8 Cat. No.: H986604 Molecular Weight: 331.13 EC Number: 879-000-5 PubChem CID: 25181547

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)O)Cl
• IUPAC Name: 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid
• InChIKey: KKLBEFSLWYDQFI-UHFFFAOYSA-N
• INCHI: 1S/C13H9Cl2FN2O3/c1-21-12-6(14)3-2-5(10(12)16)8-4-7(17)9(15)11(18-8)13(19)20/h2-4H,1H3,(H2,17,18)(H,19,20)
• Isomeric SMILES: COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)O)Cl
• PubChem CID: 25181547
• Molecular Weight: 331.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyridinecarboxylic acids Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Aminopyridines and derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Organic oxides Organochlorides Organofluorides Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenol ether - Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Chlorobenzene - Aminopyridine - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Benzenoid - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organochloride - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Amine - Organic oxygen compound - Primary amine - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 331.120 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 329.997 Da
• Monoisotopic Mass: 329.997 Da
• Topological Polar Surface Area: 85.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 390.000
• 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