2-(5-Ethoxy-1H-benzoimidazol-2-ylamino)-ethanol - ≥95% , CAS No.121477-79-0

CAS: 121477-79-0 Cat. No.: E1063014 Peso molecular: 221.26 PubChem CID: 651466

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC2=C(C=C1)N=C(N2)NCCO
• IUPAC Name: 2-[(6-ethoxy-1H-benzimidazol-2-yl)amino]ethanol
• InChIKey: WBOZZYVRQGMWHG-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O2/c1-2-16-8-3-4-9-10(7-8)14-11(13-9)12-5-6-15/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13,14)
• Isómeros SMILES: CCOC1=CC2=C(C=C1)N=C(N2)NCCO
• PubChem CID: 651466
• Peso molecular: 221.26

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: Secondary alkylarylamines Alkyl aryl ethers Benzenoids Aminoimidazoles Heteroaromatic compounds Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aminoimidazole - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Alkanolamine - Azacycle - Secondary amine - Ether - Alcohol - Organonitrogen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen 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: 221.260 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 221.116 Da
• Monoisotopic Mass: 221.116 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 16
• 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