4-(Benzyloxy)indolin-2-one - ≥95% , CAS No.458526-10-8

CAS: 458526-10-8 Cat. No.: I692184 Peso molecular: 239.27 PubChem CID: 18438758

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 2.2

Nombres e identificadores

• Sonrisas canónicas: C1C2=C(C=CC=C2OCC3=CC=CC=C3)NC1=O
• IUPAC Name: 4-phenylmethoxy-1,3-dihydroindol-2-one
• InChIKey: KMXQQIBTRJERJG-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO2/c17-15-9-12-13(16-15)7-4-8-14(12)18-10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)
• Isómeros SMILES: C1C2=C(C=CC=C2OCC3=CC=CC=C3)NC1=O
• PubChem CID: 18438758
• Peso molecular: 239.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Phenol ethers Alkyl aryl ethers Benzene and substituted derivatives Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 239.095 Da
• Monoisotopic Mass: 239.095 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 299.000
• 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