4-(4-amino-2-fluorophenoxy)-N-methylpyridine-2-carboxamide - ≥95% , CAS No.757251-42-6

CAS: 757251-42-6 Cat. No.: A986717 Molecular Weight: 261.250

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC(=O)C1=NC=CC(=C1)OC2=C(C=C(C=C2)N)F
• IUPAC Name: 4-(4-amino-2-fluorophenoxy)-N-methylpyridine-2-carboxamide
• InChIKey: GGBWVYCBILWPGN-UHFFFAOYSA-N
• INCHI: 1S/C13H12FN3O2/c1-16-13(18)11-7-9(4-5-17-11)19-12-3-2-8(15)6-10(12)14/h2-7H,15H2,1H3,(H,16,18)
• Molecular Weight: 261.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Pyridinecarboxamides Phenoxy compounds Phenol ethers Aniline and substituted anilines 2-heteroaryl carboxamides Fluorobenzenes Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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

Chemical and Physical Properties

• Molecular Weight: 261.250 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 261.091 Da
• Monoisotopic Mass: 261.091 Da
• Topological Polar Surface Area: 77.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 316.000
• 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