2-(4-Fluorobenzamido)propanoic acid - ≥95% , CAS No.451-28-5

CAS: 451-28-5 Cat. No.: P691265 Molecular Weight: 211.19 PubChem CID: 2787610

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)NC(=O)C1=CC=C(C=C1)F
• IUPAC Name: 2-[(4-fluorobenzoyl)amino]propanoic acid
• InChIKey: RICKYTLEGMVQTI-UHFFFAOYSA-N
• INCHI: 1S/C10H10FNO3/c1-6(10(14)15)12-9(13)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)(H,14,15)
• Isomeric SMILES: CC(C(=O)O)NC(=O)C1=CC=C(C=C1)F
• PubChem CID: 2787610
• Molecular Weight: 211.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids Alanine and derivatives 4-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Aryl fluorides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alanine or derivatives - Alpha-amino acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• 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: 211.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 211.064 Da
• Monoisotopic Mass: 211.064 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 249.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1