5-ethoxy-1H-1,3-benzodiazol-2-amine - ≥97% , CAS No.885371-64-2

CAS: 885371-64-2 Cat. No.: E1247594 PubChem CID: 6917127

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC2=C(C=C1)N=C(N2)N
• IUPAC Name: 6-ethoxy-1H-benzimidazol-2-amine
• InChIKey: NZUORMKRSZZVPM-UHFFFAOYSA-N
• INCHI: 1S/C9H11N3O/c1-2-13-6-3-4-7-8(5-6)12-9(10)11-7/h3-5H,2H2,1H3,(H3,10,11,12)
• Isómeros SMILES: CCOC1=CC2=C(C=C1)N=C(N2)N
• PubChem CID: 6917127

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Phenol ethers Alkyl aryl ethers Aminoimidazoles Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Phenol ether - Alkyl aryl ether - Aminoimidazole - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Azacycle - Ether - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 177.200 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 177.09 Da
• Monoisotopic Mass: 177.09 Da
• Topological Polar Surface Area: 63.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 176.000
• 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