Chrysamine G , CAS No.C668100

CAS: C668100 Cat. No.: C668100 Fórmula: C₂₆H₁₈N₄O₆ Peso molecular: 482.4

Synonyms

Chrysamine G|chrysamine -G|Chrysamine-G|5-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid|Bis(2-Hydroxy-5-phenylazo-benzoic acid)|5-(Biphenyl-4-ylazo)-bis (2-hydroxy-benzoic acid)(Chrysamine G)|3,3'-[[1,1'-Biphenyl]-4,4'-diyldi(hydrazin-2-yl-1-ylidene)]bis(6-oxocyclohexa-1,4-diene-1-carboxylic acid)

Storage

Room temperature

Especificaciones

Sinónimos

Chrysamine G | chrysamine -G | Chrysamine-G | 5-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid | Bis(2-Hydroxy-5-phenylazo-benzoic acid) | 5-(Biphenyl-4-ylazo)-bis (2-hydroxy-benzoic acid)(Chrysamine G) | 3,3'-[[1,1'-Biphenyl]-4,4'-diyldi(hydrazin-2-yl-1-ylidene)]bis(6-oxocyclohexa-1,4-diene-1-ca Show more

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

6.5

Nombres e identificadores

Sonrisas canónicas

C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)N=NC4=CC(=C(C=C4)O)C(=O)O

IUPAC Name

5-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

InChIKey

XFFSCOOTVXBLCK-UHFFFAOYSA-N

INCHI

1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)

Isómeros SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)N=NC4=CC(=C(C=C4)O)C(=O)O

Peso molecular

482.4

Reaxy-Rn

16968520

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=16968520&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzidines
• Alternative Parents: Azobenzenes Salicylic acids Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzidine - Azobenzene - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Azo compound - Organic 1,3-dipolar compound - Carboxylic acid - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine 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: 482.400 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 482.123 Da
• Monoisotopic Mass: 482.123 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 740.000
• 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