2-(6-chloro-2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid - ≥95% , CAS No.99074-37-0

CAS: 99074-37-0 Cat. No.: C1050765 Molecular Weight: 241.63 EC Number: 964-451-3 PubChem CID: 17571617

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(=O)OC2=C(N1CC(=O)O)C=C(C=C2)Cl
• IUPAC Name: 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid
• InChIKey: SRDGDNUEKOXTSF-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClNO4/c11-6-1-2-8-7(3-6)12(4-9(13)14)5-10(15)16-8/h1-3H,4-5H2,(H,13,14)
• Isomeric SMILES: C1C(=O)OC2=C(N1CC(=O)O)C=C(C=C2)Cl
• PubChem CID: 17571617
• Molecular Weight: 241.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Alpha amino acids Benzomorpholines Benzoxazines Dialkylarylamines Aryl chlorides Benzenoids Dicarboxylic acids and derivatives Amino acids Lactones Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Alpha-amino acid - Benzomorpholine - Benzoxazine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Benzenoid - Aryl chloride - Oxazinane - Aryl halide - Dicarboxylic acid or derivatives - Tertiary amine - Amino acid - Carboxylic acid ester - Lactone - Azacycle - Oxacycle - Organoheterocyclic compound - Carboxylic acid - Hydrocarbon derivative - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organic oxide - Organooxygen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 241.630 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 241.014 Da
• Monoisotopic Mass: 241.014 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 309.000
• 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