3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)-2H-chromen-2-one , CAS No.300556-31-4

CAS: 300556-31-4 Cat. No.: H935775 Peso molecular: 375.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCN(CC1)CC2=C(C=CC3=C2OC(=O)C(=C3)C4=NC5=CC=CC=C5N4)O
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
• InChIKey: ASPSPJHQTSHUPK-UHFFFAOYSA-N
• INCHI: 1S/C22H21N3O3/c26-19-9-8-14-12-15(21-23-17-6-2-3-7-18(17)24-21)22(27)28-20(14)16(19)13-25-10-4-1-5-11-25/h2-3,6-9,12,26H,1,4-5,10-11,13H2,(H,23,24)
• Peso molecular: 375.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Benzimidazoles Aralkylamines Pyranones and derivatives Phenoxides Piperidines Quaternary ammonium salts Heteroaromatic compounds Imidazoles Lactones Trialkylamines Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Benzimidazole - Phenoxide - Pyranone - Aralkylamine - Piperidine - Pyran - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Quaternary ammonium salt - Lactone - Tertiary aliphatic amine - Azacycle - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic zwitterion - Organic salt - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 375.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 375.158 Da
• Monoisotopic Mass: 375.158 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 618.000
• 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