(2-Amino-5-fluorophenyl)(morpholino)methanone - ≥97% , CAS No.1094449-18-9

CAS: 1094449-18-9 Cat. No.: A1253719 Molecular Weight: 224.23

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)C2=C(C=CC(=C2)F)N
• IUPAC Name: (2-amino-5-fluorophenyl)-morpholin-4-ylmethanone
• InChIKey: LJPZLMDXESLDJU-UHFFFAOYSA-N
• INCHI: 1S/C11H13FN2O2/c12-8-1-2-10(13)9(7-8)11(15)14-3-5-16-6-4-14/h1-2,7H,3-6,13H2
• Molecular Weight: 224.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Anthranilamides
• Alternative Parents: 2-aminobenzamides 3-halobenzoic acids and derivatives Morpholine carboxylic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous amides Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Primary amines Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Anthranilamide - Aminobenzamide - Aminobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-aminobenzamide - Morpholine-4-carboxylic acid or derivatives - Aniline or substituted anilines - Benzoyl - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Morpholine - Oxazinane - Vinylogous amide - Tertiary carboxylic acid amide - Tertiary amine - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.
• 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: 224.230 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 224.096 Da
• Monoisotopic Mass: 224.096 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 256.000
• 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