2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one - ≥98% , CAS No.69804-59-7

CAS: 69804-59-7 Cat. No.: D1059828 PubChem CID: 11074014

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1O)OC(C(=O)N2)O
• IUPAC Name: 2,7-dihydroxy-4H-1,4-benzoxazin-3-one
• InChIKey: HDRDOKTYPONKPM-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11)
• Isomeric SMILES: C1=CC2=C(C=C1O)OC(C(=O)N2)O
• Alternate CAS: 69804-59-7
• PubChem CID: 11074014

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Benzomorpholines 1-hydroxy-2-unsubstituted benzenoids Secondary carboxylic acid amides Lactams Hemiacetals Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - 1-hydroxy-2-unsubstituted benzenoid - Oxazinane - Benzenoid - Carboxamide group - Hemiacetal - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• 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: 181.150 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 181.038 Da
• Monoisotopic Mass: 181.038 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1