(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoic acid - ≥97% , CAS No.5706705

CAS: 5706705 Cat. No.: R1359309 Peso molecular: 247.21

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)C(F)(F)F)C[C@H](CC(=O)O)N
• IUPAC Name: (3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoic acid
• InChIKey: UUVNRBNPVFBPTH-SECBINFHSA-N
• INCHI: 1S/C11H12F3NO2/c12-11(13,14)8-3-1-2-7(4-8)5-9(15)6-10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m1/s1
• Peso molecular: 247.21

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 Beta amino acids and derivatives

• 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Trifluoromethylbenzenes Amphetamines and derivatives Aralkylamines Amino fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Amphetamine or derivatives - Trifluoromethylbenzene - Amino fatty acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Primary aliphatic amine - Primary amine - Carbonyl group - Organic oxide - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon 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: 247.210 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 247.082 Da
• Monoisotopic Mass: 247.082 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 268.000
• 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: 1