1,1'-Dimethyl 3,3'-[(2-amino-1,4-phenylene)bis(oxy)]bis[propanoate] , CAS No.1020241-85-3

CAS: 1020241-85-3 Cat. No.: D1278450 PubChem CID: 26435149

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)CCOC1=CC(=C(C=C1)OCCC(=O)OC)N
• IUPAC Name: methyl 3-[3-amino-4-(3-methoxy-3-oxopropoxy)phenoxy]propanoate
• InChIKey: DIVBWMFUOLZMMK-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO6/c1-18-13(16)5-7-20-10-3-4-12(11(15)9-10)21-8-6-14(17)19-2/h3-4,9H,5-8,15H2,1-2H3
• Isómeros SMILES: COC(=O)CCOC1=CC(=C(C=C1)OCCC(=O)OC)N
• CAS alternativo: 1020241-85-3
• PubChem CID: 26435149

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines Alkyl aryl ethers Dicarboxylic acids and derivatives Methyl esters Amino acids and derivatives Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenyl ether - Phenoxy compound - Aniline or substituted anilines - Alkyl aryl ether - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.
• 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: 297.300 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 297.121 Da
• Monoisotopic Mass: 297.121 Da
• Topological Polar Surface Area: 97.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 335.000
• 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