4-Aminophenyl 4-Aminobenzoate - ≥97% , CAS No.20610-77-9

CAS: 20610-77-9 Cat. No.: A151347 Peso molecular: 228.25 Número EC: 810-934-8

GRADE & PURITY ≥97%

Synonyms

4-aminobenzoic acid 4-aminophenyl ester | APAB

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-aminobenzoic acid 4-aminophenyl ester | APAB

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488198902
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198902
• Sonrisas canónicas: C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)N)N
• IUPAC Name: (4-aminophenyl) 4-aminobenzoate
• InChIKey: LOCTYHIHNCOYJZ-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H,14-15H2
• Isómeros SMILES: C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)N)N
• Peso molecular: 228.25
• Reaxy-Rn: 2120547
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2120547&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenol esters Benzoic acid esters Aminobenzoic acids and derivatives Phenoxy compounds Benzoyl derivatives Aniline and substituted anilines Carboxylic acid esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Aminobenzoic acid or derivatives - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - Primary amine - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

• Sensibilidad: Air Sensitive
• Punto de fusión (°C): 181 °C
• Peso molecular: 228.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 228.09 Da
• Monoisotopic Mass: 228.09 Da
• Topological Polar Surface Area: 78.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 254.000
• 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