Agn-PC-009ywy - ≥97% , CAS No.32620-90-9

CAS: 32620-90-9 Cat. No.: A1326466 Peso molecular: 209.2 PubChem CID: 12193800

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: C1=CC2C3C(C1O2)C(=O)N(C3=O)CCO
• IUPAC Name: 2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
• InChIKey: ISKZEUQQPPVQNW-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c12-4-3-11-9(13)7-5-1-2-6(15-5)8(7)10(11)14/h1-2,5-8,12H,3-4H2
• Isómeros SMILES: C1=CC2C3C(C1O2)C(=O)N(C3=O)CCO
• PubChem CID: 12193800
• Peso molecular: 209.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Pyrrolidine-2-ones N-substituted carboxylic acid imides N-alkylpyrrolidines Oxolanes Dihydrofurans Dicarboximides Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Alkanolamines Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isoindolone - Carboxylic acid imide, n-substituted - N-alkylpyrrolidine - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Dihydrofuran - Pyrrolidine - Oxolane - Lactam - Alkanolamine - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Carbonyl group - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 209.200 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 334.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1