(APAB) - ≥99% , CAS No.20610-77-9

CAS: 20610-77-9 Cat. No.: A1507182 Molecular Weight: 228.25 EC Number: 810-934-8

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: NC1=CC=C(OC(=O)C2=CC=C(N)C=C2)C=C1
• IUPAC Name: 4-Aminophenyl 4-aminobenzoate
• InChIKey: LOCTYHIHNCOYJZ-UHFFFAOYSA-N
• INCHI: 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
• Isomeric SMILES: C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)N)N
• Molecular Weight: 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
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 181 °C