(3S)-3-amino-3-(2,4-difluorophenyl)propanoic acid hydrochloride - ≥95% , CAS No.1354970-73-2

CAS: 1354970-73-2 Cat. No.: S1263079 Peso molecular: 237.63 Número EC: 899-949-9 PubChem CID: 54595193

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1F)F)C(CC(=O)O)N.Cl
• IUPAC Name: (3S)-3-amino-3-(2,4-difluorophenyl)propanoic acid;hydrochloride
• InChIKey: DDIRKYUVUCHBNJ-QRPNPIFTSA-N
• INCHI: 1S/C9H9F2NO2.ClH/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14;/h1-3,8H,4,12H2,(H,13,14);1H/t8-;/m0./s1
• Isómeros SMILES: C1=CC(=C(C=C1F)F)[C@H](CC(=O)O)N.Cl
• PubChem CID: 54595193
• Peso molecular: 237.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Halogenated fatty acids Branched fatty acids Vinyl fluorides Monocarboxylic acids and derivatives Fluoroalkenes Carboxylic acids Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halogenated fatty acid - Fluorobenzene - Branched fatty acid - Fatty acyl - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a 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

Propiedades químicas y físicas

• Peso molecular: 237.630 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 237.037 Da
• Monoisotopic Mass: 237.037 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 213.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

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