(6-tert-Butyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetic acid , CAS No.876717-54-3

CAS: 876717-54-3 Cat. No.: T1347087 PubChem CID: 3160168

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C1=CC2=C(C=C1)OCC(=O)N2CC(=O)O
• IUPAC Name: 2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
• InChIKey: XICYYKNNXZERPT-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO4/c1-14(2,3)9-4-5-11-10(6-9)15(7-13(17)18)12(16)8-19-11/h4-6H,7-8H2,1-3H3,(H,17,18)
• Isómeros SMILES: CC(C)(C)C1=CC2=C(C=C1)OCC(=O)N2CC(=O)O
• CAS alternativo: 876717-54-3
• PubChem CID: 3160168

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Benzomorpholines Alpha amino acids and derivatives Alkyl aryl ethers Benzenoids Tertiary carboxylic acid amides Lactams Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Alpha-amino acid or derivatives - Benzomorpholine - Alkyl aryl ether - Benzenoid - Oxazinane - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 263.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 263.116 Da
• Monoisotopic Mass: 263.116 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 374.000
• 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