4-Aminobenzo-12-Crown-4 - ≥98% , CAS No.78554-68-4

CAS: 78554-68-4 Cat. No.: A770955 PubChem CID: 759382

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1COCCOC2=C(C=CC(=C2)N)OCCO1
• IUPAC Name: 2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine
• InChIKey: ZKICIJKRTPWQSI-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO4/c13-10-1-2-11-12(9-10)17-8-6-15-4-3-14-5-7-16-11/h1-2,9H,3-8,13H2
• Isómeros SMILES: C1COCCOC2=C(C=CC(=C2)N)OCCO1
• CAS alternativo: 78554-68-4
• PubChem CID: 759382

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Benzenoids Oxacyclic compounds Dialkyl ethers Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Benzenoid - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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: 239.270 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 239.116 Da
• Monoisotopic Mass: 239.116 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 215.000
• 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