2-(5-Bromo-2-pyridylazo)-5-(N-n-propyl-N-3-sulfopropylamino)phenol , CAS No.81608-06-2

CAS: 81608-06-2 Cat. No.: B1349334 Peso molecular: 457.3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CCCN(CCCS(=O)(=O)O)C1=CC(=C(C=C1)N=NC2=NC=C(C=C2)Br)O
• IUPAC Name: 3-[4-[(5-bromopyridin-2-yl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid
• InChIKey: BZRWWAYVITZYRZ-UHFFFAOYSA-N
• INCHI: 1S/C17H21BrN4O4S/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26)
• Peso molecular: 457.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: m-Aminophenols Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Aryl bromides Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-aminophenol - Aniline or substituted anilines - Dialkylarylamine - Aminophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Pyridine - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Heteroaromatic compound - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azo compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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: 457.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 456.047 Da
• Monoisotopic Mass: 456.047 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 572.000
• 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