N-(4-Amino-2-methoxyphenyl)isonicotinamide - ≥95% , CAS No.552814-15-0

CAS: 552814-15-0 Cat. No.: N969326 Peso molecular: 243.260

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=CC(=C1)N)NC(=O)C2=CC=NC=C2
• IUPAC Name: N-(4-amino-2-methoxyphenyl)pyridine-4-carboxamide
• InChIKey: PYPKNGWROPDFIM-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O2/c1-18-12-8-10(14)2-3-11(12)16-13(17)9-4-6-15-7-5-9/h2-8H,14H2,1H3,(H,16,17)
• Peso molecular: 243.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Pyridinecarboxamides Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Aminophenyl ether - Pyridinecarboxamide - Methoxyaniline - Pyridine carboxylic acid or derivatives - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Pyridine - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 243.260 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 243.101 Da
• Monoisotopic Mass: 243.101 Da
• Topological Polar Surface Area: 77.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 279.000
• 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