2-(3-Oxo-2H-benzo[b][1，4]oxazin-4(3H)-yl)acetic acid - ≥98% , CAS No.26494-55-3

CAS: 26494-55-3 Cat. No.: Y699946 Molecular Weight: 207.19 EC Number: 681-754-3 PubChem CID: 2735705

GRADE & PURITY ≥98%

Synonyms

2-(3-Oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)acetic acid | 2-(3-Oxo-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)acetic acid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-(3-Oxo-2H-benzo[b][1, 4]oxazin-4(3H)-yl)acetic acid | 2-(3-Oxo-2, 3-dihydro-4H-benzo[b][1, 4]oxazin-4-yl)acetic acid

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(=O)N(C2=CC=CC=C2O1)CC(=O)O
• IUPAC Name: 2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid
• InChIKey: POGLODLVBYOXAO-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO4/c12-9-6-15-8-4-2-1-3-7(8)11(9)5-10(13)14/h1-4H,5-6H2,(H,13,14)
• Isomeric SMILES: C1C(=O)N(C2=CC=CC=C2O1)CC(=O)O
• PubChem CID: 2735705
• Molecular Weight: 207.19

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 Alpha amino acids and derivatives Alkyl aryl ethers Benzenoids Tertiary carboxylic acid amides Lactams Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen 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 - Oxazinane - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - 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: 207.180 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 207.053 Da
• Monoisotopic Mass: 207.053 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 279.000
• 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