Methyl 2-(3-oxo-3，4-dihydro-2H-1，4- benzoxazin-6-yl)acetate - ≥95% , CAS No.866038-49-5

CAS: 866038-49-5 Cat. No.: M708891 Molecular Weight: 221.21 PubChem CID: 3785484

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CC1=CC2=C(C=C1)OCC(=O)N2
• IUPAC Name: methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetate
• InChIKey: BSLHZQGTOQQCMK-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO4/c1-15-11(14)5-7-2-3-9-8(4-7)12-10(13)6-16-9/h2-4H,5-6H2,1H3,(H,12,13)
• Isomeric SMILES: COC(=O)CC1=CC2=C(C=C1)OCC(=O)N2
• PubChem CID: 3785484
• Molecular Weight: 221.21

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 Alkyl aryl ethers Benzenoids Methyl esters Secondary carboxylic acid amides Lactams Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Alkyl aryl ether - Oxazinane - Benzenoid - Methyl ester - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Monocarboxylic acid or derivatives - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - 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: 221.210 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 221.069 Da
• Monoisotopic Mass: 221.069 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 292.000
• 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