5-Amino-3,3-dimethylisobenzofuran-1(3H)-one - ≥98% , CAS No.217196-57-1

CAS: 217196-57-1 Cat. No.: A1294186 PubChem CID: 22946133

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C2=C(C=CC(=C2)N)C(=O)O1)C
• IUPAC Name: 5-amino-3,3-dimethyl-2-benzofuran-1-one
• InChIKey: GTUMWCCEYLGOMO-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO2/c1-10(2)8-5-6(11)3-4-7(8)9(12)13-10/h3-5H,11H2,1-2H3
• Isomeric SMILES: CC1(C2=C(C=CC(=C2)N)C(=O)O1)C
• PubChem CID: 22946133

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzenoids Lactones Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Isobenzofuranone - Phthalide - Isocoumaran - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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

Chemical and Physical Properties

• Molecular Weight: 177.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 237.000
• 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