7-Aminoisobenzofuran-1(3H)-one - ≥95% , CAS No.3883-64-5

CAS: 3883-64-5 Cat. No.: A725208 Peso molecular: 149.15 Número EC: 987-706-0 PubChem CID: 10909726

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 1.2

Nombres e identificadores

• Sonrisas canónicas: C1C2=C(C(=CC=C2)N)C(=O)O1
• IUPAC Name: 7-amino-3H-2-benzofuran-1-one
• InChIKey: ZOKRDQGDSFSYSE-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO2/c9-6-3-1-2-5-4-11-8(10)7(5)6/h1-3H,4,9H2
• Isómeros SMILES: C1C2=C(C(=CC=C2)N)C(=O)O1
• PubChem CID: 10909726
• Peso molecular: 149.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalides
• Alternative Parents: Benzenoids Vinylogous amides Lactones Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - Benzenoid - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Primary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
• 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: 149.150 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 149.048 Da
• Monoisotopic Mass: 149.048 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 181.000
• 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