2-({[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)acetic acid - ≥90% , CAS No.866150-92-7

CAS: 866150-92-7 Cat. No.: C967417 Peso molecular: 312.68 PubChem CID: 4639595

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NCC(=O)O
• IUPAC Name: 2-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]acetic acid
• InChIKey: KSAPQJAUMYTQMJ-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClFN2O4/c1-6-10(13(20)16-5-9(18)19)12(17-21-6)11-7(14)3-2-4-8(11)15/h2-4H,5H2,1H3,(H,16,20)(H,18,19)
• Isómeros SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NCC(=O)O
• PubChem CID: 4639595
• Peso molecular: 312.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Heteroaromatic compounds Isoxazoles Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Organonitrogen compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Isoxazole - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organofluoride - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• 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: 312.680 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 312.031 Da
• Monoisotopic Mass: 312.031 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 412.000
• 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