7-amino-5,6-dimethoxy-2-benzofuran-1(3H)-one - ≥97% , CAS No.500351-80-4

CAS: 500351-80-4 Cat. No.: A1301557 Molecular Weight: 209.201 PubChem CID: 240747

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C2C(=C1)COC2=O)N)OC
• IUPAC Name: 7-amino-5,6-dimethoxy-3H-2-benzofuran-1-one
• InChIKey: KUNPCEKGOXJTMA-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c1-13-6-3-5-4-15-10(12)7(5)8(11)9(6)14-2/h3H,4,11H2,1-2H3
• Isomeric SMILES: COC1=C(C(=C2C(=C1)COC2=O)N)OC
• PubChem CID: 240747
• Molecular Weight: 209.201

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalides
• Alternative Parents: Methoxyanilines Anisoles Alkyl aryl ethers Vinylogous amides Lactones Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - Methoxyaniline - Anisole - Alkyl aryl ether - Benzenoid - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 209.200 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 258.000
• 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