4-((5-(Anilino)carbonyl-2-methoxyphenyl)azo)-3-hydroxynaphthalene-2-carboxamide , CAS No.56396-10-2

CAS: 56396-10-2 Cat. No.: A926753 Peso molecular: 440.400 Número EC: 260-152-0

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)N=NC3=C(C(=CC4=CC=CC=C43)C(=O)N)O
• IUPAC Name: 3-hydroxy-4-[[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
• InChIKey: LFFICOHZNUVGRZ-UHFFFAOYSA-N
• INCHI: 1S/C25H20N4O4/c1-33-21-12-11-16(25(32)27-17-8-3-2-4-9-17)14-20(21)28-29-22-18-10-6-5-7-15(18)13-19(23(22)30)24(26)31/h2-14,30H,1H3,(H2,26,31)(H,27,32)
• Peso molecular: 440.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Azo compounds Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthol - Methoxyaniline - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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: 440.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 440.148 Da
• Monoisotopic Mass: 440.148 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 711.000
• 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